(2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide

C21H24N6O5S — CID 172595500

IUPAC(2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCOCC(=O)NCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C21H24N6O5S/c1-32-12-18(29)23-7-6-20(30)27-8-2-3-15(27)21(31)24-11-17(28)25-13-4-5-14-16(9-13)33-19(10-22)26-14/h4-5,9,15H,2-3,6-8,11-12H2,1H3,(H,23,29)(H,24,31)(H,25,28)/t15-/m0/s1
InChIKeyZNMDOBMVBGNMRR-HNNXBMFYSA-N
MW472.53 g/mol
LogP0.37
Rot. Bonds9

About (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 172595500) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID172595500
Molecular FormulaC21H24N6O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Name(2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCOCC(=O)NCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C21H24N6O5S/c1-32-12-18(29)23-7-6-20(30)27-8-2-3-15(27)21(31)24-11-17(28)25-13-4-5-14-16(9-13)33-19(10-22)26-14/h4-5,9,15H,2-3,6-8,11-12H2,1H3,(H,23,29)(H,24,31)(H,25,28)/t15-/m0/s1
InChIKeyZNMDOBMVBGNMRR-HNNXBMFYSA-N
XLogP0.37
TPSA153.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
CID 58427735
(4S)-5-[[(2S)-1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[3-[(2-methoxyacetyl)amino]propanoylamino]-5-oxopentanoic acid
CID 172595481
tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 86726266
N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide
CID 51662739
(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 87939442
2-N-methyl-1-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1,2-dicarboxamide
CID 71921022

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide (CID 172595500) is (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide is COCC(=O)NCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc2nc(C#N)sc2c1.
What is the InChIKey of (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZNMDOBMVBGNMRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-32-12-18(29)23-7-6-20(30)27-8-2-3-15(27)21(31)24-11-17(28)25-13-4-5-14-16(9-13)33-19(10-22)26-14/h4-5,9,15H,2-3,6-8,11-12H2,1H3,(H,23,29)(H,24,31)(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2-cyano-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-1-[3-[(2-methoxyacetyl)amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172595500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).