N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide

C13H15N3OS2 — CID 55150236

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
SMILESCSc1nc2ccc(NC(=O)C3CCNC3)cc2s1
InChIInChI=1S/C13H15N3OS2/c1-18-13-16-10-3-2-9(6-11(10)19-13)15-12(17)8-4-5-14-7-8/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,17)
InChIKeyHGIXKQOELIBOPW-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.57
Rot. Bonds3

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide (PubChem CID 55150236) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
PubChem CID55150236
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
SMILESCSc1nc2ccc(NC(=O)C3CCNC3)cc2s1
InChIInChI=1S/C13H15N3OS2/c1-18-13-16-10-3-2-9(6-11(10)19-13)15-12(17)8-4-5-14-7-8/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,17)
InChIKeyHGIXKQOELIBOPW-UHFFFAOYSA-N
XLogP2.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94848507
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
N-(2-tert-butyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 119317985
(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336494
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074036
3-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 63130297
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide;dihydrochloride
CID 119839152
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide
CID 43952401

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide (CID 55150236) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide is CSc1nc2ccc(NC(=O)C3CCNC3)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is HGIXKQOELIBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-18-13-16-10-3-2-9(6-11(10)19-13)15-12(17)8-4-5-14-7-8/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 293.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55150236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).