(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one

C13H21N3OS — CID 125441249

IUPAC(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESCCCc1nc(CN[C@@H]2CCNC(=O)CC2)cs1
InChIInChI=1S/C13H21N3OS/c1-2-3-13-16-11(9-18-13)8-15-10-4-5-12(17)14-7-6-10/h9-10,15H,2-8H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyOILHCIWKSVLWOJ-JTQLQIEISA-N
MW267.40 g/mol
LogP1.85
Rot. Bonds5

About (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one

(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one (PubChem CID 125441249) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
PubChem CID125441249
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one
SMILESCCCc1nc(CN[C@@H]2CCNC(=O)CC2)cs1
InChIInChI=1S/C13H21N3OS/c1-2-3-13-16-11(9-18-13)8-15-10-4-5-12(17)14-7-6-10/h9-10,15H,2-8H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyOILHCIWKSVLWOJ-JTQLQIEISA-N
XLogP1.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one (CID 125441249) is (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one is CCCc1nc(CN[C@@H]2CCNC(=O)CC2)cs1.
What is the InChIKey of (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
The InChIKey is OILHCIWKSVLWOJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-3-13-16-11(9-18-13)8-15-10-4-5-12(17)14-7-6-10/h9-10,15H,2-8H2,1H3,(H,14,17)/t10-/m0/s1.
What are the key properties of (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one?
(5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one has a molecular weight of 267.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2-propyl-1,3-thiazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 125441249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).