(3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

C24H31N5O3S2 — CID 160781429

IUPAC(3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESCC[C@@H](C)C(=O)NC1CCC[C@@H]2SC(C)(C)[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O
InChIInChI=1S/C24H31N5O3S2/c1-5-14(2)20(30)25-16-12-9-13-17-29(23(16)32)19(24(3,4)33-17)21(31)26-22-18(27-28-34-22)15-10-7-6-8-11-15/h6-8,10-11,14,16-17,19H,5,9,12-13H2,1-4H3,(H,25,30)(H,26,31)/t14-,16?,17+,19-/m1/s1
InChIKeyOFOIGIAVTGYNGG-CWGCDAKASA-N
MW501.68 g/mol
LogP3.91
Rot. Bonds6

About (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

(3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (PubChem CID 160781429) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
PubChem CID160781429
Molecular FormulaC24H31N5O3S2
Molecular Weight501.68 g/mol
Exact Mass501.19
IUPAC Name(3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESCC[C@@H](C)C(=O)NC1CCC[C@@H]2SC(C)(C)[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O
InChIInChI=1S/C24H31N5O3S2/c1-5-14(2)20(30)25-16-12-9-13-17-29(23(16)32)19(24(3,4)33-17)21(31)26-22-18(27-28-34-22)15-10-7-6-8-11-15/h6-8,10-11,14,16-17,19H,5,9,12-13H2,1-4H3,(H,25,30)(H,26,31)/t14-,16?,17+,19-/m1/s1
InChIKeyOFOIGIAVTGYNGG-CWGCDAKASA-N
XLogP3.91
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

(3R,9aR)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
CID 160781430
(3R,9aS)-2,2-dimethyl-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
CID 58911901
(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157368165
(2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 161285000
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 46940837
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911822
(1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 72884631
(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167109365
(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146699407
(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 161392460
(2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 143177205

Frequently Asked Questions

What is the IUPAC name of (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The IUPAC name of (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (CID 160781429) is (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The canonical SMILES for (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is CC[C@@H](C)C(=O)NC1CCC[C@@H]2SC(C)(C)[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O.
What is the InChIKey of (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The InChIKey is OFOIGIAVTGYNGG-CWGCDAKASA-N. The full InChI is InChI=1S/C24H31N5O3S2/c1-5-14(2)20(30)25-16-12-9-13-17-29(23(16)32)19(24(3,4)33-17)21(31)26-22-18(27-28-34-22)15-10-7-6-8-11-15/h6-8,10-11,14,16-17,19H,5,9,12-13H2,1-4H3,(H,25,30)(H,26,31)/t14-,16?,17+,19-/m1/s1.
What are the key properties of (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
(3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide has a molecular weight of 501.68 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aS)-2,2-dimethyl-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is sourced from PubChem (CID 160781429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).