(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

C38H35N9O4S2 — CID 162070305

IUPAC(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
SMILESCOc1ccc(-c2ccc3nc(NC(=O)[C@H]4CCN(C#N)C4)sc3c2)cc1.Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(C#N)C3)sc2c1
InChIInChI=1S/C20H18N4O2S.C18H17N5O2S/c1-26-16-5-2-13(3-6-16)14-4-7-17-18(10-14)27-20(22-17)23-19(25)15-8-9-24(11-15)12-21;1-10-16(11(2)25-22-10)12-3-4-14-15(7-12)26-18(20-14)21-17(24)13-5-6-23(8-13)9-19/h2-7,10,15H,8-9,11H2,1H3,(H,22,23,25);3-4,7,13H,5-6,8H2,1-2H3,(H,20,21,24)/t15-;13-/m00/s1
InChIKeyZAZKNQDCSGLGGW-APOBRLNMSA-N
MW745.89 g/mol
LogP7.02
Rot. Bonds7

About (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

(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 (PubChem CID 162070305) has the molecular formula C38H35N9O4S2 and a molecular weight of 745.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162070305
Molecular FormulaC38H35N9O4S2
Molecular Weight745.89 g/mol
Exact Mass745.23
IUPAC Name(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
SMILESCOc1ccc(-c2ccc3nc(NC(=O)[C@H]4CCN(C#N)C4)sc3c2)cc1.Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(C#N)C3)sc2c1
InChIInChI=1S/C20H18N4O2S.C18H17N5O2S/c1-26-16-5-2-13(3-6-16)14-4-7-17-18(10-14)27-20(22-17)23-19(25)15-8-9-24(11-15)12-21;1-10-16(11(2)25-22-10)12-3-4-14-15(7-12)26-18(20-14)21-17(24)13-5-6-23(8-13)9-19/h2-7,10,15H,8-9,11H2,1H3,(H,22,23,25);3-4,7,13H,5-6,8H2,1-2H3,(H,20,21,24)/t15-;13-/m00/s1
InChIKeyZAZKNQDCSGLGGW-APOBRLNMSA-N
XLogP7.02
TPSA173.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-cyano-N-[6-(5-methyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980455
1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981004
tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170709645
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980962
tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175073776
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 30706906
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60521447
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862785
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 17488727

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2ccc3nc(NC(=O)[C@H]4CCN(C#N)C4)sc3c2)cc1.Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(C#N)C3)sc2c1.
What is the InChIKey of (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?
The InChIKey is ZAZKNQDCSGLGGW-APOBRLNMSA-N. The full InChI is InChI=1S/C20H18N4O2S.C18H17N5O2S/c1-26-16-5-2-13(3-6-16)14-4-7-17-18(10-14)27-20(22-17)23-19(25)15-8-9-24(11-15)12-21;1-10-16(11(2)25-22-10)12-3-4-14-15(7-12)26-18(20-14)21-17(24)13-5-6-23(8-13)9-19/h2-7,10,15H,8-9,11H2,1H3,(H,22,23,25);3-4,7,13H,5-6,8H2,1-2H3,(H,20,21,24)/t15-;13-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 745.89 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162070305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).