N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide

C20H24N2OS — CID 87000158

IUPACN-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC(Cc1ccccc1)c1ccccc1)N1CCCSCC1
InChIInChI=1S/C20H24N2OS/c23-20(22-12-7-14-24-15-13-22)21-19(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12-16H2,(H,21,23)
InChIKeyVXMYHDAONLKEET-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.12
Rot. Bonds4

About N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide

N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 87000158) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide
PubChem CID87000158
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC NameN-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NC(Cc1ccccc1)c1ccccc1)N1CCCSCC1
InChIInChI=1S/C20H24N2OS/c23-20(22-12-7-14-24-15-13-22)21-19(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12-16H2,(H,21,23)
InChIKeyVXMYHDAONLKEET-UHFFFAOYSA-N
XLogP4.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
N-(1,2-diphenylethyl)-3-methylpyrrolidine-1-carboxamide
CID 86880551
N-(1,2-diphenylethyl)-4-(2-methoxyacetyl)piperazine-1-carboxamide
CID 87000159
N-[(1S)-1,2-diphenylethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95306843
N-(2-hydroxy-1-phenylethyl)azepane-1-carboxamide
CID 112729485
N-(1,2-diphenylethyl)-2-oxo-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 119061556
4-phenyl-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61186751
1-(1,2-diphenylethyl)-3-methylurea
CID 23548551
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
N-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidine-1-carboxamide
CID 113224124
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
N-[(2R)-1-(2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiomorpholine-4-carboxamide
CID 95395467

Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide (CID 87000158) is N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide is O=C(NC(Cc1ccccc1)c1ccccc1)N1CCCSCC1.
What is the InChIKey of N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is VXMYHDAONLKEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-20(22-12-7-14-24-15-13-22)21-19(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12-16H2,(H,21,23).
What are the key properties of N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide?
N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 87000158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).