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

C15H26N2O2S — CID 34392886

IUPAC(3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C15H26N2O2S/c1-10(2)5-6-11(3)16-14(19)12-9-20-15(4)8-7-13(18)17(12)15/h10-12H,5-9H2,1-4H3,(H,16,19)/t11-,12-,15-/m0/s1
InChIKeyUQCZZZWAFGLXGJ-HUBLWGQQSA-N
MW298.45 g/mol
LogP2.38
Rot. Bonds5

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

(3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 34392886) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID34392886
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name(3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C15H26N2O2S/c1-10(2)5-6-11(3)16-14(19)12-9-20-15(4)8-7-13(18)17(12)15/h10-12H,5-9H2,1-4H3,(H,16,19)/t11-,12-,15-/m0/s1
InChIKeyUQCZZZWAFGLXGJ-HUBLWGQQSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-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 (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 34392886) is (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC(C)CC[C@H](C)NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is UQCZZZWAFGLXGJ-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-10(2)5-6-11(3)16-14(19)12-9-20-15(4)8-7-13(18)17(12)15/h10-12H,5-9H2,1-4H3,(H,16,19)/t11-,12-,15-/m0/s1.
What are the key properties of (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 298.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 34392886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).