(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide

C17H26N2O2S — CID 99831280

IUPAC(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCSCCN1C(=O)N[C@@H](C)CCc1ccc(O)cc1
InChIInChI=1S/C17H26N2O2S/c1-13(3-4-15-5-7-16(20)8-6-15)18-17(21)19-10-12-22-11-9-14(19)2/h5-8,13-14,20H,3-4,9-12H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyYEQJQBQHPGOPJE-UONOGXRCSA-N
MW322.47 g/mol
LogP3.25
Rot. Bonds4

About (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide

(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide (PubChem CID 99831280) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide
PubChem CID99831280
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCSCCN1C(=O)N[C@@H](C)CCc1ccc(O)cc1
InChIInChI=1S/C17H26N2O2S/c1-13(3-4-15-5-7-16(20)8-6-15)18-17(21)19-10-12-22-11-9-14(19)2/h5-8,13-14,20H,3-4,9-12H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyYEQJQBQHPGOPJE-UONOGXRCSA-N
XLogP3.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-1-carboxamide
CID 111427824
(4aS,8aR)-N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100893934
N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]thiomorpholine-4-carboxamide
CID 95155246
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
4-benzoyl-N-[4-(4-hydroxyphenyl)butan-2-yl]piperidine-1-carboxamide
CID 86927572
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945508
4-[(3S)-3-[(4-methylpiperazin-1-yl)amino]butyl]phenol
CID 7445985
(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 99795104
N-[4-(4-hydroxyphenyl)butan-2-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55589558
N-[4-(4-hydroxyphenyl)butan-2-yl]-4-methylpiperidine-2-carboxamide
CID 114423143
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-piperazin-1-ylacetamide
CID 60849315
3-amino-N-[4-(4-hydroxyphenyl)butan-2-yl]-2-methylpropanamide
CID 55104650

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide (CID 99831280) is (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide is C[C@@H]1CCSCCN1C(=O)N[C@@H](C)CCc1ccc(O)cc1.
What is the InChIKey of (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide?
The InChIKey is YEQJQBQHPGOPJE-UONOGXRCSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(3-4-15-5-7-16(20)8-6-15)18-17(21)19-10-12-22-11-9-14(19)2/h5-8,13-14,20H,3-4,9-12H2,1-2H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide?
(5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-5-methyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99831280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).