1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole

C121H142N22O3S — CID 157288030

IUPAC1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESC1=NCc2cc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)ccc21.Oc1ccc(CN2CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC2)cc1.c1cc(CN2CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC2)c2c(c1)OCO2.c1ccc(-c2cccc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)c2)cc1.c1ccc2c(c1)nc([C@@H]1CCNC1)n2C1CCN(Cc2cscn2)CC1
InChIInChI=1S/C29H32N4.C25H29N5.C24H28N4O2.C23H28N4O.C20H25N5S/c1-2-8-23(9-3-1)24-10-6-7-22(19-24)21-32-17-14-26(15-18-32)33-28-12-5-4-11-27(28)31-29(33)25-13-16-30-20-25;1-2-4-24-23(3-1)28-25(20-7-10-26-15-20)30(24)22-8-11-29(12-9-22)17-18-5-6-19-14-27-16-21(19)13-18;1-2-6-21-20(5-1)26-24(17-8-11-25-14-17)28(21)19-9-12-27(13-10-19)15-18-4-3-7-22-23(18)30-16-29-22;28-20-7-5-17(6-8-20)16-26-13-10-19(11-14-26)27-22-4-2-1-3-21(22)25-23(27)18-9-12-24-15-18;1-2-4-19-18(3-1)23-20(15-5-8-21-11-15)25(19)17-6-9-24(10-7-17)12-16-13-26-14-22-16/h1-12,19,25-26,30H,13-18,20-21H2;1-6,13-14,20,22,26H,7-12,15-17H2;1-7,17,19,25H,8-16H2;1-8,18-19,24,28H,9-16H2;1-4,13-15,17,21H,5-12H2/t25-;20-;17-;18-;15-/m11111/s1
InChIKeyBALWTLQVUAGNTD-CTMBNFOHSA-N
MW1984.68 g/mol
LogP20.24
Rot. Bonds21

About 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole

1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 157288030) has the molecular formula C121H142N22O3S and a molecular weight of 1984.68 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID157288030
Molecular FormulaC121H142N22O3S
Molecular Weight1984.68 g/mol
Exact Mass1983.14
IUPAC Name1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESC1=NCc2cc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)ccc21.Oc1ccc(CN2CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC2)cc1.c1cc(CN2CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC2)c2c(c1)OCO2.c1ccc(-c2cccc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)c2)cc1.c1ccc2c(c1)nc([C@@H]1CCNC1)n2C1CCN(Cc2cscn2)CC1
InChIInChI=1S/C29H32N4.C25H29N5.C24H28N4O2.C23H28N4O.C20H25N5S/c1-2-8-23(9-3-1)24-10-6-7-22(19-24)21-32-17-14-26(15-18-32)33-28-12-5-4-11-27(28)31-29(33)25-13-16-30-20-25;1-2-4-24-23(3-1)28-25(20-7-10-26-15-20)30(24)22-8-11-29(12-9-22)17-18-5-6-19-14-27-16-21(19)13-18;1-2-6-21-20(5-1)26-24(17-8-11-25-14-17)28(21)19-9-12-27(13-10-19)15-18-4-3-7-22-23(18)30-16-29-22;28-20-7-5-17(6-8-20)16-26-13-10-19(11-14-26)27-22-4-2-1-3-21(22)25-23(27)18-9-12-24-15-18;1-2-4-19-18(3-1)23-20(15-5-8-21-11-15)25(19)17-6-9-24(10-7-17)12-16-13-26-14-22-16/h1-12,19,25-26,30H,13-18,20-21H2;1-6,13-14,20,22,26H,7-12,15-17H2;1-7,17,19,25H,8-16H2;1-8,18-19,24,28H,9-16H2;1-4,13-15,17,21H,5-12H2/t25-;20-;17-;18-;15-/m11111/s1
InChIKeyBALWTLQVUAGNTD-CTMBNFOHSA-N
XLogP20.24
TPSA229.39 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001984.68
LogP ≤ 520.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

2-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(3-methylimidazo[1,2-a]pyridin-2-yl)-1,3-thiazole;bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole);bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[(4-methylphenyl)methyl]-1,3-thiazole);bis(4-(3-methylimidazo[1,2-a]pyrimidin-2-yl)-2-[(4-methylphenyl)methyl]-1,3-thiazole)
CID 157283898
2-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(3-methylimidazo[1,2-a]pyridin-2-yl)-1,3-thiazole;bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole);bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[(4-methylphenyl)methyl]-1,3-thiazole)
CID 157933362

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole (CID 157288030) is 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole is C1=NCc2cc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)ccc21.Oc1ccc(CN2CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC2)cc1.c1cc(CN2CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC2)c2c(c1)OCO2.c1ccc(-c2cccc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)c2)cc1.c1ccc2c(c1)nc([C@@H]1CCNC1)n2C1CCN(Cc2cscn2)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is BALWTLQVUAGNTD-CTMBNFOHSA-N. The full InChI is InChI=1S/C29H32N4.C25H29N5.C24H28N4O2.C23H28N4O.C20H25N5S/c1-2-8-23(9-3-1)24-10-6-7-22(19-24)21-32-17-14-26(15-18-32)33-28-12-5-4-11-27(28)31-29(33)25-13-16-30-20-25;1-2-4-24-23(3-1)28-25(20-7-10-26-15-20)30(24)22-8-11-29(12-9-22)17-18-5-6-19-14-27-16-21(19)13-18;1-2-6-21-20(5-1)26-24(17-8-11-25-14-17)28(21)19-9-12-27(13-10-19)15-18-4-3-7-22-23(18)30-16-29-22;28-20-7-5-17(6-8-20)16-26-13-10-19(11-14-26)27-22-4-2-1-3-21(22)25-23(27)18-9-12-24-15-18;1-2-4-19-18(3-1)23-20(15-5-8-21-11-15)25(19)17-6-9-24(10-7-17)12-16-13-26-14-22-16/h1-12,19,25-26,30H,13-18,20-21H2;1-6,13-14,20,22,26H,7-12,15-17H2;1-7,17,19,25H,8-16H2;1-8,18-19,24,28H,9-16H2;1-4,13-15,17,21H,5-12H2/t25-;20-;17-;18-;15-/m11111/s1.
What are the key properties of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole?
1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 1984.68 g/mol, XLogP of 20.24, 21 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-(3H-isoindol-5-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;1-[1-[(3-phenylphenyl)methyl]piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]phenol;4-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 157288030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).