(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C12H15N3O2S — CID 96792221

IUPAC(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nn1cccc1)CS2
InChIInChI=1S/C12H15N3O2S/c1-12-5-4-10(16)15(12)9(8-18-12)11(17)13-14-6-2-3-7-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,13,17)/t9-,12+/m1/s1
InChIKeyBUJKDORSFPSZNR-SKDRFNHKSA-N
MW265.34 g/mol
LogP1.01
Rot. Bonds2

About (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 96792221) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID96792221
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nn1cccc1)CS2
InChIInChI=1S/C12H15N3O2S/c1-12-5-4-10(16)15(12)9(8-18-12)11(17)13-14-6-2-3-7-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,13,17)/t9-,12+/m1/s1
InChIKeyBUJKDORSFPSZNR-SKDRFNHKSA-N
XLogP1.01
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 96792221) is (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@]12CCC(=O)N1[C@@H](C(=O)Nn1cccc1)CS2.
What is the InChIKey of (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is BUJKDORSFPSZNR-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12-5-4-10(16)15(12)9(8-18-12)11(17)13-14-6-2-3-7-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,13,17)/t9-,12+/m1/s1.
What are the key properties of (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 265.34 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 96792221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).