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

C16H24N4O2S — CID 124588322

IUPAC(3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)Cc1cc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)n[nH]1
InChIInChI=1S/C16H24N4O2S/c1-15(2,3)8-10-7-12(19-18-10)17-14(22)11-9-23-16(4)6-5-13(21)20(11)16/h7,11H,5-6,8-9H2,1-4H3,(H2,17,18,19,22)/t11-,16+/m1/s1
InChIKeyHMIXNHAUHKOQNH-BZNIZROVSA-N
MW336.46 g/mol
LogP2.39
Rot. Bonds3

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

(3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 124588322) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID124588322
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name(3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)Cc1cc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)n[nH]1
InChIInChI=1S/C16H24N4O2S/c1-15(2,3)8-10-7-12(19-18-10)17-14(22)11-9-23-16(4)6-5-13(21)20(11)16/h7,11H,5-6,8-9H2,1-4H3,(H2,17,18,19,22)/t11-,16+/m1/s1
InChIKeyHMIXNHAUHKOQNH-BZNIZROVSA-N
XLogP2.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 124588322) is (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC(C)(C)Cc1cc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)n[nH]1.
What is the InChIKey of (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is HMIXNHAUHKOQNH-BZNIZROVSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-15(2,3)8-10-7-12(19-18-10)17-14(22)11-9-23-16(4)6-5-13(21)20(11)16/h7,11H,5-6,8-9H2,1-4H3,(H2,17,18,19,22)/t11-,16+/m1/s1.
What are the key properties of (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-N-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 124588322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).