N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide

C19H20N4O2S — CID 156652794

IUPACN-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide
SMILESO=C(CNC(=O)c1cccnc1)Nc1ccc(SNC23CC(C2)C3)cc1
InChIInChI=1S/C19H20N4O2S/c24-17(12-21-18(25)14-2-1-7-20-11-14)22-15-3-5-16(6-4-15)26-23-19-8-13(9-19)10-19/h1-7,11,13,23H,8-10,12H2,(H,21,25)(H,22,24)
InChIKeyOASWNUSZBDEBHD-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.60
Rot. Bonds7

About N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide

N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 156652794) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide
PubChem CID156652794
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide
SMILESO=C(CNC(=O)c1cccnc1)Nc1ccc(SNC23CC(C2)C3)cc1
InChIInChI=1S/C19H20N4O2S/c24-17(12-21-18(25)14-2-1-7-20-11-14)22-15-3-5-16(6-4-15)26-23-19-8-13(9-19)10-19/h1-7,11,13,23H,8-10,12H2,(H,21,25)(H,22,24)
InChIKeyOASWNUSZBDEBHD-UHFFFAOYSA-N
XLogP2.60
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705464
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 84505135
N-[2-(3-acetylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705505
N-[2-(3-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705521
N-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]pyridine-3-carboxamide
CID 110705497
N-(2-hydrazinyl-2-oxoethyl)pyridine-3-carboxamide
CID 39070404
N-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]-2-methoxyphenyl]pyridine-3-carboxamide
CID 55653506
2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide
CID 34425861
N-[2-[(2-benzamidoacetyl)amino]phenyl]pyridine-3-carboxamide
CID 108925269
N-[2-(cyclopentylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705401
N-[2-(2,4-dimethylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705466
2-(1-adamantyl)-N-[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]ethyl]acetamide
CID 35151780

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide (CID 156652794) is N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide is O=C(CNC(=O)c1cccnc1)Nc1ccc(SNC23CC(C2)C3)cc1.
What is the InChIKey of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?
The InChIKey is OASWNUSZBDEBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-17(12-21-18(25)14-2-1-7-20-11-14)22-15-3-5-16(6-4-15)26-23-19-8-13(9-19)10-19/h1-7,11,13,23H,8-10,12H2,(H,21,25)(H,22,24).
What are the key properties of N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide?
N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-bicyclo[1.1.1]pentanylamino)sulfanylanilino]-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 156652794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).