(7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

C13H19N3OS — CID 142994303

IUPAC(7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#CC1CS[C@H]2CC(CC3CCNCC3)C(=O)N12
InChIInChI=1S/C13H19N3OS/c14-7-11-8-18-12-6-10(13(17)16(11)12)5-9-1-3-15-4-2-9/h9-12,15H,1-6,8H2/t10?,11?,12-/m0/s1
InChIKeyQPMWSPCKOJKUHG-MCIGGMRASA-N
MW265.38 g/mol
LogP1.19
Rot. Bonds2

About (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

(7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 142994303) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID142994303
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name(7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#CC1CS[C@H]2CC(CC3CCNCC3)C(=O)N12
InChIInChI=1S/C13H19N3OS/c14-7-11-8-18-12-6-10(13(17)16(11)12)5-9-1-3-15-4-2-9/h9-12,15H,1-6,8H2/t10?,11?,12-/m0/s1
InChIKeyQPMWSPCKOJKUHG-MCIGGMRASA-N
XLogP1.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile with MolForge

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Related Compounds

(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 11521257
4-(piperidin-4-ylmethyl)piperidine
CID 14123199
(3R,6S)-6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 173252066
(3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 70328122
4-(piperidin-4-ylmethyl)benzonitrile
CID 11644367
(3R)-3-(cyclopropylmethyl)piperidin-4-one
CID 96890245
(3S)-3-(cyclopropylmethyl)pyrrolidin-2-one
CID 129360656
2-oxo-1-(piperidin-4-ylmethyl)pyridine-3-carbonitrile
CID 84682804
5-piperidin-4-ylpentanenitrile;hydrochloride
CID 155294565
1-(piperidin-4-ylmethyl)piperidin-4-one
CID 115020783
7-methoxy-3-(piperidin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 161338554
6-chloro-3-(piperidin-4-ylmethyl)-1,3-diazinane-2,4-dione
CID 72805643

Frequently Asked Questions

What is the IUPAC name of (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 142994303) is (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is N#CC1CS[C@H]2CC(CC3CCNCC3)C(=O)N12.
What is the InChIKey of (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is QPMWSPCKOJKUHG-MCIGGMRASA-N. The full InChI is InChI=1S/C13H19N3OS/c14-7-11-8-18-12-6-10(13(17)16(11)12)5-9-1-3-15-4-2-9/h9-12,15H,1-6,8H2/t10?,11?,12-/m0/s1.
What are the key properties of (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 265.38 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-5-oxo-6-(piperidin-4-ylmethyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 142994303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).