2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide

C17H31N5OS2 — CID 123999026

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide
SMILESO=C(NC1CCCCN1)C1CCSC1NCC1NC2CNCCC2S1
InChIInChI=1S/C17H31N5OS2/c23-16(22-14-3-1-2-6-19-14)11-5-8-24-17(11)20-10-15-21-12-9-18-7-4-13(12)25-15/h11-15,17-21H,1-10H2,(H,22,23)
InChIKeyWZVZYIFNKVAEFK-UHFFFAOYSA-N
MW385.60 g/mol
LogP0.26
Rot. Bonds5

About 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide

2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide (PubChem CID 123999026) has the molecular formula C17H31N5OS2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide
PubChem CID123999026
Molecular FormulaC17H31N5OS2
Molecular Weight385.60 g/mol
Exact Mass385.20
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide
SMILESO=C(NC1CCCCN1)C1CCSC1NCC1NC2CNCCC2S1
InChIInChI=1S/C17H31N5OS2/c23-16(22-14-3-1-2-6-19-14)11-5-8-24-17(11)20-10-15-21-12-9-18-7-4-13(12)25-15/h11-15,17-21H,1-10H2,(H,22,23)
InChIKeyWZVZYIFNKVAEFK-UHFFFAOYSA-N
XLogP0.26
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide with MolForge

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Related Compounds

cyclopentyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731626
N-piperidin-2-ylcyclopropanecarboxamide
CID 91561080
N-[6-(piperidine-2-carbonylamino)piperidin-2-yl]piperidine-2-carboxamide
CID 4867709
2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731594
(2S)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 130690073
1-piperidin-4-yl-3-pyrrolidin-2-ylurea
CID 117234807
propan-2-yl N-[2-(1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123922052
N-(thian-2-ylmethyl)piperidine-2-carboxamide
CID 80599886
2-(pyrrolidine-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 64817965
N-(thiolan-2-ylmethyl)azepane-2-carboxamide
CID 80584708
2-piperidin-2-ylthiomorpholine
CID 173064864
N-pyrrolidin-3-ylcyclopentanecarboxamide;hydrochloride
CID 146675555

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide (CID 123999026) is 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide is O=C(NC1CCCCN1)C1CCSC1NCC1NC2CNCCC2S1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide?
The InChIKey is WZVZYIFNKVAEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS2/c23-16(22-14-3-1-2-6-19-14)11-5-8-24-17(11)20-10-15-21-12-9-18-7-4-13(12)25-15/h11-15,17-21H,1-10H2,(H,22,23).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide?
2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide has a molecular weight of 385.60 g/mol, XLogP of 0.26, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethylamino)-N-piperidin-2-ylthiolane-3-carboxamide is sourced from PubChem (CID 123999026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).