(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

C15H21N3O2S — CID 143082784

IUPAC(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCN[C@H]1CCC2CC[C@@H](C(=O)NCc3ccsc3)N2C1=O
InChIInChI=1S/C15H21N3O2S/c1-16-12-4-2-11-3-5-13(18(11)15(12)20)14(19)17-8-10-6-7-21-9-10/h6-7,9,11-13,16H,2-5,8H2,1H3,(H,17,19)/t11?,12-,13-/m0/s1
InChIKeyCHIZAGFMQKCKBA-SPOOISQMSA-N
MW307.42 g/mol
LogP1.11
Rot. Bonds4

About (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 143082784) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID143082784
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCN[C@H]1CCC2CC[C@@H](C(=O)NCc3ccsc3)N2C1=O
InChIInChI=1S/C15H21N3O2S/c1-16-12-4-2-11-3-5-13(18(11)15(12)20)14(19)17-8-10-6-7-21-9-10/h6-7,9,11-13,16H,2-5,8H2,1H3,(H,17,19)/t11?,12-,13-/m0/s1
InChIKeyCHIZAGFMQKCKBA-SPOOISQMSA-N
XLogP1.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11451372
[(2S)-1-[[(3S,6S,8aS)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]azanium chloride
CID 11326884
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11246352
6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 58849777
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
2-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79383907
(3S,6S,9aS)-N-benzyl-6-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900699
4-acetyl-7-(methylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]thiazin-6-one
CID 58849882
N-(thiophen-3-ylmethyl)piperidine-2-carboxamide chloride
CID 45108547
1-(2-oxo-1-phenylpyrrolidin-3-yl)-3-(thiophen-3-ylmethyl)urea
CID 71876955
3-(2-methylpiperidin-1-yl)-N-(thiophen-3-ylmethyl)azetidine-1-carboxamide
CID 119074455
sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 166286319

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 143082784) is (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is CN[C@H]1CCC2CC[C@@H](C(=O)NCc3ccsc3)N2C1=O.
What is the InChIKey of (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is CHIZAGFMQKCKBA-SPOOISQMSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-16-12-4-2-11-3-5-13(18(11)15(12)20)14(19)17-8-10-6-7-21-9-10/h6-7,9,11-13,16H,2-5,8H2,1H3,(H,17,19)/t11?,12-,13-/m0/s1.
What are the key properties of (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 143082784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).