3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one

C15H18N4OS — CID 43782031

IUPAC3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1csc(-c2ccccn2)n1
InChIInChI=1S/C15H18N4OS/c20-14-12(5-1-4-8-17-14)18-9-11-10-21-15(19-11)13-6-2-3-7-16-13/h2-3,6-7,10,12,18H,1,4-5,8-9H2,(H,17,20)
InChIKeyKQZMXMBJWYVDFJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.96
Rot. Bonds4

About 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one

3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one (PubChem CID 43782031) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
PubChem CID43782031
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1csc(-c2ccccn2)n1
InChIInChI=1S/C15H18N4OS/c20-14-12(5-1-4-8-17-14)18-9-11-10-21-15(19-11)13-6-2-3-7-16-13/h2-3,6-7,10,12,18H,1,4-5,8-9H2,(H,17,20)
InChIKeyKQZMXMBJWYVDFJ-UHFFFAOYSA-N
XLogP1.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide
CID 84462506
N,4-dimethyl-2-(2-pyridinyl)-1,3-thiazole-5-carboxamide
CID 3748085
N-phenyl-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
CID 44450195
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 11588744
2-Methyl-1-[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 18144733
2-phenyl-N-(2-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 46546339
(2S)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 70682472
(2S)-N-[5-(2-methyl-4-pyridinyl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 70684556
(2S)-2-[[1-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]amino]-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
CID 71455108
(2E)-2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 136249368
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]cyclopentanecarboxamide
CID 84505794
N-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethyl]cyclopentanecarboxamide
CID 84508081

Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one (CID 43782031) is 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1csc(-c2ccccn2)n1.
What is the InChIKey of 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The InChIKey is KQZMXMBJWYVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-14-12(5-1-4-8-17-14)18-9-11-10-21-15(19-11)13-6-2-3-7-16-13/h2-3,6-7,10,12,18H,1,4-5,8-9H2,(H,17,20).
What are the key properties of 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one has a molecular weight of 302.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 43782031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).