(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C14H18N2O2S2 — CID 33119838

IUPAC(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)NCCc1cccs1)CS2
InChIInChI=1S/C14H18N2O2S2/c1-14-6-4-12(17)16(14)11(9-20-14)13(18)15-7-5-10-3-2-8-19-10/h2-3,8,11H,4-7,9H2,1H3,(H,15,18)/t11-,14+/m0/s1
InChIKeyRSHOYRCPKOXMIS-SMDDNHRTSA-N
MW310.44 g/mol
LogP1.86
Rot. Bonds4

About (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 33119838) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID33119838
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)NCCc1cccs1)CS2
InChIInChI=1S/C14H18N2O2S2/c1-14-6-4-12(17)16(14)11(9-20-14)13(18)15-7-5-10-3-2-8-19-10/h2-3,8,11H,4-7,9H2,1H3,(H,15,18)/t11-,14+/m0/s1
InChIKeyRSHOYRCPKOXMIS-SMDDNHRTSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
N-[2-(4-methoxyphenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42999121
7a-methyl-5-oxo-N-(2-quinolin-8-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78840829
N-(6-hydroxyhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103918889
(3R,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide
CID 51961967
(3S,8aR)-8a-methyl-5-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carboxamide
CID 51961969
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937
7a-methyl-5-oxo-N-(2-thiophen-2-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51287062
(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94797370
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 96792221

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 33119838) is (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@@]12CCC(=O)N1[C@H](C(=O)NCCc1cccs1)CS2.
What is the InChIKey of (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is RSHOYRCPKOXMIS-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-14-6-4-12(17)16(14)11(9-20-14)13(18)15-7-5-10-3-2-8-19-10/h2-3,8,11H,4-7,9H2,1H3,(H,15,18)/t11-,14+/m0/s1.
What are the key properties of (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 310.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 33119838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).