(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C13H20N2O2S — CID 94335737

IUPAC(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCCCC1)CS2
InChIInChI=1S/C13H20N2O2S/c1-13-6-5-11(16)15(13)10(9-18-13)12(17)14-7-3-2-4-8-14/h10H,2-9H2,1H3/t10-,13-/m1/s1
InChIKeyBHSTUTRSIQMSHB-ZWNOBZJWSA-N
MW268.38 g/mol
LogP1.45
Rot. Bonds1

About (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 94335737) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID94335737
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCCCC1)CS2
InChIInChI=1S/C13H20N2O2S/c1-13-6-5-11(16)15(13)10(9-18-13)12(17)14-7-3-2-4-8-14/h10H,2-9H2,1H3/t10-,13-/m1/s1
InChIKeyBHSTUTRSIQMSHB-ZWNOBZJWSA-N
XLogP1.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
CID 43170442
(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 124834381
7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 62896260
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
CID 119593838
7a-methyl-3-(3-methylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 119577484
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136716
2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid
CID 64603370
(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 95378584
(3R,7aS)-7a-methyl-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 32642788
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-cyclohexyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892801
2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451861

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 94335737) is (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCCCC1)CS2.
What is the InChIKey of (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is BHSTUTRSIQMSHB-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13-6-5-11(16)15(13)10(9-18-13)12(17)14-7-3-2-4-8-14/h10H,2-9H2,1H3/t10-,13-/m1/s1.
What are the key properties of (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 268.38 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 94335737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).