7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C12H16N4O2S — CID 54897160

IUPAC7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCc1cn[nH]c1)CS2
InChIInChI=1S/C12H16N4O2S/c1-12-3-2-10(17)16(12)9(7-19-12)11(18)13-4-8-5-14-15-6-8/h5-6,9H,2-4,7H2,1H3,(H,13,18)(H,14,15)
InChIKeyGHBFOZOWGABRLV-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.48
Rot. Bonds3

About 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 54897160) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID54897160
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCc1cn[nH]c1)CS2
InChIInChI=1S/C12H16N4O2S/c1-12-3-2-10(17)16(12)9(7-19-12)11(18)13-4-8-5-14-15-6-8/h5-6,9H,2-4,7H2,1H3,(H,13,18)(H,14,15)
InChIKeyGHBFOZOWGABRLV-UHFFFAOYSA-N
XLogP0.48
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 54897160) is 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)NCc1cn[nH]c1)CS2.
What is the InChIKey of 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is GHBFOZOWGABRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-12-3-2-10(17)16(12)9(7-19-12)11(18)13-4-8-5-14-15-6-8/h5-6,9H,2-4,7H2,1H3,(H,13,18)(H,14,15).
What are the key properties of 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-oxo-N-(1H-pyrazol-4-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 54897160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).