4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide

C71H95N17O7S — CID 159925792

IUPAC4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCNCC2)s1.CCCCOC(CC(=O)c1cnc(C2CCN(C)CC2)[nH]1)Cc1nc2ccccc2[nH]1.CN1CCN(c2nc(C(=O)NC(OCC3CCCCC3)C3=CCc4cncnc43)co2)CC1
InChIInChI=1S/C24H32N6O3.C24H33N5O2.C23H30N6O2S/c1-29-9-11-30(12-10-29)24-27-20(15-33-24)22(31)28-23(32-14-17-5-3-2-4-6-17)19-8-7-18-13-25-16-26-21(18)19;1-3-4-13-31-18(15-23-26-19-7-5-6-8-20(19)27-23)14-22(30)21-16-25-24(28-21)17-9-11-29(2)12-10-17;1-2-3-8-25-21(30)19(13-16-14-26-18-7-5-4-6-17(16)18)28-22(31)20-15-27-23(32-20)29-11-9-24-10-12-29/h8,13,15-17,23H,2-7,9-12,14H2,1H3,(H,28,31);5-8,16-18H,3-4,9-15H2,1-2H3,(H,25,28)(H,26,27);4-7,14-15,19,24,26H,2-3,8-13H2,1H3,(H,25,30)(H,28,31)
InChIKeyNYZOACKQTORFHS-UHFFFAOYSA-N
MW1330.72 g/mol
LogP8.90
Rot. Bonds26

About 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide

4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide (PubChem CID 159925792) has the molecular formula C71H95N17O7S and a molecular weight of 1330.72 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide
PubChem CID159925792
Molecular FormulaC71H95N17O7S
Molecular Weight1330.72 g/mol
Exact Mass1329.73
IUPAC Name4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCNCC2)s1.CCCCOC(CC(=O)c1cnc(C2CCN(C)CC2)[nH]1)Cc1nc2ccccc2[nH]1.CN1CCN(c2nc(C(=O)NC(OCC3CCCCC3)C3=CCc4cncnc43)co2)CC1
InChIInChI=1S/C24H32N6O3.C24H33N5O2.C23H30N6O2S/c1-29-9-11-30(12-10-29)24-27-20(15-33-24)22(31)28-23(32-14-17-5-3-2-4-6-17)19-8-7-18-13-25-16-26-21(18)19;1-3-4-13-31-18(15-23-26-19-7-5-6-8-20(19)27-23)14-22(30)21-16-25-24(28-21)17-9-11-29(2)12-10-17;1-2-3-8-25-21(30)19(13-16-14-26-18-7-5-4-6-17(16)18)28-22(31)20-15-27-23(32-20)29-11-9-24-10-12-29/h8,13,15-17,23H,2-7,9-12,14H2,1H3,(H,28,31);5-8,16-18H,3-4,9-15H2,1-2H3,(H,25,28)(H,26,27);4-7,14-15,19,24,26H,2-3,8-13H2,1H3,(H,25,30)(H,28,31)
InChIKeyNYZOACKQTORFHS-UHFFFAOYSA-N
XLogP8.90
TPSA285.67 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001330.72
LogP ≤ 58.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide (CID 159925792) is 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide is CCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCNCC2)s1.CCCCOC(CC(=O)c1cnc(C2CCN(C)CC2)[nH]1)Cc1nc2ccccc2[nH]1.CN1CCN(c2nc(C(=O)NC(OCC3CCCCC3)C3=CCc4cncnc43)co2)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is NYZOACKQTORFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3.C24H33N5O2.C23H30N6O2S/c1-29-9-11-30(12-10-29)24-27-20(15-33-24)22(31)28-23(32-14-17-5-3-2-4-6-17)19-8-7-18-13-25-16-26-21(18)19;1-3-4-13-31-18(15-23-26-19-7-5-6-8-20(19)27-23)14-22(30)21-16-25-24(28-21)17-9-11-29(2)12-10-17;1-2-3-8-25-21(30)19(13-16-14-26-18-7-5-4-6-17(16)18)28-22(31)20-15-27-23(32-20)29-11-9-24-10-12-29/h8,13,15-17,23H,2-7,9-12,14H2,1H3,(H,28,31);5-8,16-18H,3-4,9-15H2,1-2H3,(H,25,28)(H,26,27);4-7,14-15,19,24,26H,2-3,8-13H2,1H3,(H,25,30)(H,28,31).
What are the key properties of 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide?
4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 1330.72 g/mol, XLogP of 8.90, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-3-butoxy-1-[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]butan-1-one;N-[1-(butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;N-[cyclohexylmethoxy(5H-cyclopenta[d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159925792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).