(6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide

C17H26N2O3S — CID 124830042

IUPAC(6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](C)[C@H](C)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O3S/c1-13-11-19(9-10-23(21,22)12-13)17(20)18-15(3)14(2)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,18,20)/t13-,14+,15-/m1/s1
InChIKeyIUBCBYNDZNMXRI-QLFBSQMISA-N
MW338.47 g/mol
LogP2.25
Rot. Bonds3

About (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide

(6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide (PubChem CID 124830042) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide
PubChem CID124830042
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](C)[C@H](C)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O3S/c1-13-11-19(9-10-23(21,22)12-13)17(20)18-15(3)14(2)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,18,20)/t13-,14+,15-/m1/s1
InChIKeyIUBCBYNDZNMXRI-QLFBSQMISA-N
XLogP2.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(6S)-N-[(1S)-1-(furan-2-yl)-3-methoxypropyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 124890479
4-(2-methyl-1,3-dioxolan-2-yl)-N-(3-phenylbutan-2-yl)piperidine-1-carboxamide
CID 75390233
(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129347377
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129402017
N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 122139878
(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 102883338
N-[cyclopentyl(phenyl)methyl]-3-methylpyrrolidine-1-carboxamide
CID 86880652
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
N-(1,2-diphenylethyl)-3-methylpyrrolidine-1-carboxamide
CID 86880551

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide (CID 124830042) is (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide is C[C@@H]1CN(C(=O)N[C@H](C)[C@H](C)c2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide?
The InChIKey is IUBCBYNDZNMXRI-QLFBSQMISA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13-11-19(9-10-23(21,22)12-13)17(20)18-15(3)14(2)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,18,20)/t13-,14+,15-/m1/s1.
What are the key properties of (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide?
(6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide has a molecular weight of 338.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124830042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).