N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide

C26H29N7O3S — CID 144555507

IUPACN-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)C2=NCNCc3ccc(-c4cncc(N5CCCCC5)c4)cc32)cn1
InChIInChI=1S/C26H29N7O3S/c1-37(35,36)32-24-8-7-21(15-29-24)31-26(34)25-23-12-18(5-6-19(23)13-28-17-30-25)20-11-22(16-27-14-20)33-9-3-2-4-10-33/h5-8,11-12,14-16,28H,2-4,9-10,13,17H2,1H3,(H,29,32)(H,31,34)
InChIKeyAMDADHRJTBNEBK-UHFFFAOYSA-N
MW519.63 g/mol
LogP2.99
Rot. Bonds6

About N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide

N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide (PubChem CID 144555507) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide
PubChem CID144555507
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)C2=NCNCc3ccc(-c4cncc(N5CCCCC5)c4)cc32)cn1
InChIInChI=1S/C26H29N7O3S/c1-37(35,36)32-24-8-7-21(15-29-24)31-26(34)25-23-12-18(5-6-19(23)13-28-17-30-25)20-11-22(16-27-14-20)33-9-3-2-4-10-33/h5-8,11-12,14-16,28H,2-4,9-10,13,17H2,1H3,(H,29,32)(H,31,34)
InChIKeyAMDADHRJTBNEBK-UHFFFAOYSA-N
XLogP2.99
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 144555379
N-[2-(methanesulfonamido)pyrimidin-5-yl]-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 89469151
N-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrimidin-5-yl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 160522728
3-ethyl-6-(5-piperidin-1-yl-3-pyridinyl)-N-pyridin-4-yl-1,2-dihydroquinoline-4-carboxamide
CID 123997935
N-[6-(azetidin-1-yl)-3-pyridinyl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 89450857
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-(5-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 158652397
7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
CID 134460546
6-(5-pyrrolidin-1-yl-3-pyridinyl)-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2-dihydroquinoline-4-carboxamide
CID 142333773
N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123622589
N-[2-(methanesulfonamido)pyrimidin-5-yl]-5-(5-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 89469150
3-amino-N-cyclohexyl-6-(5-pyrrolidin-1-yl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide
CID 144929005
N-(6-cyano-3-pyridinyl)-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;ethane
CID 144555192

Frequently Asked Questions

What is the IUPAC name of N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide?
The IUPAC name of N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide (CID 144555507) is N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide.
What is the SMILES notation for N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide?
The canonical SMILES for N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide is CS(=O)(=O)Nc1ccc(NC(=O)C2=NCNCc3ccc(-c4cncc(N5CCCCC5)c4)cc32)cn1.
What is the InChIKey of N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide?
The InChIKey is AMDADHRJTBNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-37(35,36)32-24-8-7-21(15-29-24)31-26(34)25-23-12-18(5-6-19(23)13-28-17-30-25)20-11-22(16-27-14-20)33-9-3-2-4-10-33/h5-8,11-12,14-16,28H,2-4,9-10,13,17H2,1H3,(H,29,32)(H,31,34).
What are the key properties of N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide?
N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(methanesulfonamido)-3-pyridinyl]-7-(5-piperidin-1-yl-3-pyridinyl)-2,3-dihydro-1H-2,4-benzodiazepine-5-carboxamide is sourced from PubChem (CID 144555507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).