N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide

C14H19N5OS — CID 71940540

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide
SMILESN#Cc1cccnc1NCCNC(=O)N1CCCSCC1
InChIInChI=1S/C14H19N5OS/c15-11-12-3-1-4-16-13(12)17-5-6-18-14(20)19-7-2-9-21-10-8-19/h1,3-4H,2,5-10H2,(H,16,17)(H,18,20)
InChIKeyCSAXJBPJEXGJGL-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.51
Rot. Bonds4

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide (PubChem CID 71940540) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide
PubChem CID71940540
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide
SMILESN#Cc1cccnc1NCCNC(=O)N1CCCSCC1
InChIInChI=1S/C14H19N5OS/c15-11-12-3-1-4-16-13(12)17-5-6-18-14(20)19-7-2-9-21-10-8-19/h1,3-4H,2,5-10H2,(H,16,17)(H,18,20)
InChIKeyCSAXJBPJEXGJGL-UHFFFAOYSA-N
XLogP1.51
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75415485
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
CID 55770075
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(1-cyclopropylethyl)urea
CID 47240884
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55839404
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 47066721
4-(3-cyano-2-pyridinyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86915013
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
CID 56813489
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 71923805
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
2-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 115625296

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide (CID 71940540) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide is N#Cc1cccnc1NCCNC(=O)N1CCCSCC1.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is CSAXJBPJEXGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c15-11-12-3-1-4-16-13(12)17-5-6-18-14(20)19-7-2-9-21-10-8-19/h1,3-4H,2,5-10H2,(H,16,17)(H,18,20).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 305.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 71940540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).