(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride

C12H18ClN3OS — CID 119290959

IUPAC(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc2c(s1)CCCC2)[C@@H]1CCCN1
InChIInChI=1S/C12H17N3OS.ClH/c16-11(9-5-3-7-13-9)15-12-14-8-4-1-2-6-10(8)17-12;/h9,13H,1-7H2,(H,14,15,16);1H/t9-;/m0./s1
InChIKeyXFYHYBAUULKTNE-FVGYRXGTSA-N
MW287.82 g/mol
LogP2.13
Rot. Bonds2

About (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119290959) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119290959
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc2c(s1)CCCC2)[C@@H]1CCCN1
InChIInChI=1S/C12H17N3OS.ClH/c16-11(9-5-3-7-13-9)15-12-14-8-4-1-2-6-10(8)17-12;/h9,13H,1-7H2,(H,14,15,16);1H/t9-;/m0./s1
InChIKeyXFYHYBAUULKTNE-FVGYRXGTSA-N
XLogP2.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-2-carboxamide
CID 102554241
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 54968732
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)pyrrolidine-2-carboxamide
CID 119317036
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 54968780
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 119300541
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)morpholine-3-carboxamide
CID 119700429
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119277026
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-pyrrolidin-2-ylacetamide
CID 119743833
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119290956
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60710833
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylpiperidine-4-carboxamide
CID 106739831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 119290959) is (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(Nc1nc2c(s1)CCCC2)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XFYHYBAUULKTNE-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H17N3OS.ClH/c16-11(9-5-3-7-13-9)15-12-14-8-4-1-2-6-10(8)17-12;/h9,13H,1-7H2,(H,14,15,16);1H/t9-;/m0./s1.
What are the key properties of (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 287.82 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119290959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).