(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C19H22N4O2S — CID 51535684

IUPAC(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C19H22N4O2S/c1-12-17(13(2)23(21-12)14-7-5-4-6-8-14)20-18(25)15-11-26-19(3)10-9-16(24)22(15)19/h4-8,15H,9-11H2,1-3H3,(H,20,25)/t15-,19-/m0/s1
InChIKeyIBGIPZATOLCYKC-KXBFYZLASA-N
MW370.48 g/mol
LogP2.88
Rot. Bonds3

About (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 51535684) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID51535684
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C19H22N4O2S/c1-12-17(13(2)23(21-12)14-7-5-4-6-8-14)20-18(25)15-11-26-19(3)10-9-16(24)22(15)19/h4-8,15H,9-11H2,1-3H3,(H,20,25)/t15-,19-/m0/s1
InChIKeyIBGIPZATOLCYKC-KXBFYZLASA-N
XLogP2.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7a-methyl-N-(6-methylindolo[1,2-c]quinazolin-12-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55344921
N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998581
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 52530135
7a-methyl-N-naphthalen-2-yl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78776661
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
(3R,7aS)-7a-methyl-5-oxo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 35213960
(3R,7aS)-7a-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 41291428
7a-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47110684
(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
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 51535684) is (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is IBGIPZATOLCYKC-KXBFYZLASA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-12-17(13(2)23(21-12)14-7-5-4-6-8-14)20-18(25)15-11-26-19(3)10-9-16(24)22(15)19/h4-8,15H,9-11H2,1-3H3,(H,20,25)/t15-,19-/m0/s1.
What are the key properties of (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 51535684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).