(3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C17H20N4O2S — CID 95232465

IUPAC(3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C17H20N4O2S/c1-17-8-7-15(22)21(17)13(10-24-17)16(23)20(2)9-14-18-11-5-3-4-6-12(11)19-14/h3-6,13H,7-10H2,1-2H3,(H,18,19)/t13-,17-/m0/s1
InChIKeySTDPFTYNSVUHQM-GUYCJALGSA-N
MW344.44 g/mol
LogP1.98
Rot. Bonds3

About (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 95232465) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID95232465
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C17H20N4O2S/c1-17-8-7-15(22)21(17)13(10-24-17)16(23)20(2)9-14-18-11-5-3-4-6-12(11)19-14/h3-6,13H,7-10H2,1-2H3,(H,18,19)/t13-,17-/m0/s1
InChIKeySTDPFTYNSVUHQM-GUYCJALGSA-N
XLogP1.98
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 64510271
N,7a-dimethyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51158165
N-[(2-chlorophenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47004474
(3S,7aS)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235476
(3R,7aR)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235473
N-(1H-benzimidazol-2-ylmethyl)-N,2,2-trimethylcyclopropane-1-carboxamide
CID 131949916
N-[(5-chlorothiophen-2-yl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51177693
N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25163108
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
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[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581092

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 95232465) is (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CN(Cc1nc2ccccc2[nH]1)C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is STDPFTYNSVUHQM-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-17-8-7-15(22)21(17)13(10-24-17)16(23)20(2)9-14-18-11-5-3-4-6-12(11)19-14/h3-6,13H,7-10H2,1-2H3,(H,18,19)/t13-,17-/m0/s1.
What are the key properties of (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 95232465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).