N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide

C18H26N2O2S — CID 95171633

IUPACN-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide
SMILESCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCSCC1
InChIInChI=1S/C18H26N2O2S/c1-2-7-16(18(22)20-10-6-12-23-13-11-20)19-17(21)14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyXYUVPLUHDNWXGB-INIZCTEOSA-N
MW334.48 g/mol
LogP2.48
Rot. Bonds6

About N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide

N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide (PubChem CID 95171633) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide
PubChem CID95171633
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC NameN-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide
SMILESCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCSCC1
InChIInChI=1S/C18H26N2O2S/c1-2-7-16(18(22)20-10-6-12-23-13-11-20)19-17(21)14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyXYUVPLUHDNWXGB-INIZCTEOSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide (CID 95171633) is N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide is CCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCSCC1.
What is the InChIKey of N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide?
The InChIKey is XYUVPLUHDNWXGB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-2-7-16(18(22)20-10-6-12-23-13-11-20)19-17(21)14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide?
N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide has a molecular weight of 334.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 95171633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).