1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one

C15H24N2OS — CID 164635541

IUPAC1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one
SMILESCC(C)[C@H]1CCCN(C(=O)CCc2cncs2)CC1
InChIInChI=1S/C15H24N2OS/c1-12(2)13-4-3-8-17(9-7-13)15(18)6-5-14-10-16-11-19-14/h10-13H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyZWACVCYVSRUZCW-ZDUSSCGKSA-N
MW280.44 g/mol
LogP3.36
Rot. Bonds4

About 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one

1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one (PubChem CID 164635541) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one
PubChem CID164635541
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one
SMILESCC(C)[C@H]1CCCN(C(=O)CCc2cncs2)CC1
InChIInChI=1S/C15H24N2OS/c1-12(2)13-4-3-8-17(9-7-13)15(18)6-5-14-10-16-11-19-14/h10-13H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyZWACVCYVSRUZCW-ZDUSSCGKSA-N
XLogP3.36
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one (CID 164635541) is 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one is CC(C)[C@H]1CCCN(C(=O)CCc2cncs2)CC1.
What is the InChIKey of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one?
The InChIKey is ZWACVCYVSRUZCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-12(2)13-4-3-8-17(9-7-13)15(18)6-5-14-10-16-11-19-14/h10-13H,3-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one?
1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one has a molecular weight of 280.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-propan-2-ylazepan-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 164635541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).