1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

C18H18N6OS — CID 118980962

IUPAC1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1c(-c2cnn(C)c2)ccc2nc(NC(=O)C3CCN(C#N)C3)sc12
InChIInChI=1S/C18H18N6OS/c1-11-14(13-7-20-23(2)8-13)3-4-15-16(11)26-18(21-15)22-17(25)12-5-6-24(9-12)10-19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,22,25)
InChIKeyAVRRCIBLGKIBGO-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.75
Rot. Bonds3

About 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118980962) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID118980962
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1c(-c2cnn(C)c2)ccc2nc(NC(=O)C3CCN(C#N)C3)sc12
InChIInChI=1S/C18H18N6OS/c1-11-14(13-7-20-23(2)8-13)3-4-15-16(11)26-18(21-15)22-17(25)12-5-6-24(9-12)10-19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,22,25)
InChIKeyAVRRCIBLGKIBGO-UHFFFAOYSA-N
XLogP2.75
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981004
1-cyano-N-[6-(5-methyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980455
(3S)-1-cyano-N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 162070305
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980994
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961
N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
CID 130364589
N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 170078400
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
CID 158976642
(3S)-1-cyano-N-[6-(1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-3-carboxamide
CID 118981293

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (CID 118980962) is 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is Cc1c(-c2cnn(C)c2)ccc2nc(NC(=O)C3CCN(C#N)C3)sc12.
What is the InChIKey of 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is AVRRCIBLGKIBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-11-14(13-7-20-23(2)8-13)3-4-15-16(11)26-18(21-15)22-17(25)12-5-6-24(9-12)10-19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,22,25).
What are the key properties of 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).