4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide

C28H29N7OS — CID 171345520

IUPAC4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccsc6)c5c4)[nH]n3)cc2)CC1
InChIInChI=1S/C28H29N7OS/c1-34-11-8-23(9-12-34)30-22-5-2-20(3-6-22)28(36)31-27-15-25(32-33-27)21-4-7-24-26(14-21)35(18-29-24)16-19-10-13-37-17-19/h2-7,10,13-15,17-18,23,30H,8-9,11-12,16H2,1H3,(H2,31,32,33,36)
InChIKeyBNOFHGMDIATJED-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.29
Rot. Bonds7

About 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide

4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide (PubChem CID 171345520) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide
PubChem CID171345520
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC Name4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccsc6)c5c4)[nH]n3)cc2)CC1
InChIInChI=1S/C28H29N7OS/c1-34-11-8-23(9-12-34)30-22-5-2-20(3-6-22)28(36)31-27-15-25(32-33-27)21-4-7-24-26(14-21)35(18-29-24)16-19-10-13-37-17-19/h2-7,10,13-15,17-18,23,30H,8-9,11-12,16H2,1H3,(H2,31,32,33,36)
InChIKeyBNOFHGMDIATJED-UHFFFAOYSA-N
XLogP5.29
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 155536349
N-[5-(2,2-dichloro-1,3-benzodioxol-4-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 175009157
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869
N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56680304
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654499
N-(4-methylphenyl)-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 133383281
N-[4-[3-(cyclopropylmethyl)benzimidazol-5-yl]-2-pyridinyl]acetamide
CID 134462843
4-(benzimidazol-1-ylmethyl)-N-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]benzamide
CID 91278506
benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697985
[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 70655012
N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 70654775

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide (CID 171345520) is 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide is CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccsc6)c5c4)[nH]n3)cc2)CC1.
What is the InChIKey of 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is BNOFHGMDIATJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-34-11-8-23(9-12-34)30-22-5-2-20(3-6-22)28(36)31-27-15-25(32-33-27)21-4-7-24-26(14-21)35(18-29-24)16-19-10-13-37-17-19/h2-7,10,13-15,17-18,23,30H,8-9,11-12,16H2,1H3,(H2,31,32,33,36).
What are the key properties of 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 511.66 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-4-yl)amino]-N-[5-[3-(thiophen-3-ylmethyl)benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 171345520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).