(3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

C12H15N3O6S2 — CID 110144699

IUPAC(3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N21
InChIInChI=1S/C12H15N3O6S2/c16-5-6(17)8(19)11-15(10(21)7(5)18)4(3-23-11)9(20)14-12-13-1-2-22-12/h1-2,4-8,11,16-19H,3H2,(H,13,14,20)/t4-,5-,6-,7-,8+,11+/m0/s1
InChIKeyQGFPGWHQNRDPNF-GSLUXQPVSA-N
MW361.40 g/mol
LogP-2.19
Rot. Bonds2

About (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

(3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (PubChem CID 110144699) has the molecular formula C12H15N3O6S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
PubChem CID110144699
Molecular FormulaC12H15N3O6S2
Molecular Weight361.40 g/mol
Exact Mass361.04
IUPAC Name(3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N21
InChIInChI=1S/C12H15N3O6S2/c16-5-6(17)8(19)11-15(10(21)7(5)18)4(3-23-11)9(20)14-12-13-1-2-22-12/h1-2,4-8,11,16-19H,3H2,(H,13,14,20)/t4-,5-,6-,7-,8+,11+/m0/s1
InChIKeyQGFPGWHQNRDPNF-GSLUXQPVSA-N
XLogP-2.19
TPSA143.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

(4S,7S,10aS)-4-amino-5-oxo-N-(1,3-thiazol-2-yl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 86706204
(3S,7aS)-7a-methyl-5-oxo-N-(1,3-thiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 2557155
(2R,4S)-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 28943404
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
N-(1,3-thiazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 154748675
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
5-oxo-N-(1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 107433315
9-oxo-N-(1,3-thiazol-2-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 5067003
2-ethyl-3-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791180
N-(1,3-thiazol-2-yl)azetidine-2-carboxamide
CID 130992868
benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 24954662
1-cyclopentyl-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 17081286

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The IUPAC name of (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (CID 110144699) is (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The canonical SMILES for (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is O=C(Nc1nccs1)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N21.
What is the InChIKey of (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The InChIKey is QGFPGWHQNRDPNF-GSLUXQPVSA-N. The full InChI is InChI=1S/C12H15N3O6S2/c16-5-6(17)8(19)11-15(10(21)7(5)18)4(3-23-11)9(20)14-12-13-1-2-22-12/h1-2,4-8,11,16-19H,3H2,(H,13,14,20)/t4-,5-,6-,7-,8+,11+/m0/s1.
What are the key properties of (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
(3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of -2.19, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,8S,9R,9aR)-6,7,8,9-tetrahydroxy-5-oxo-N-(1,3-thiazol-2-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is sourced from PubChem (CID 110144699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).