1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide

C23H24N4O2S — CID 140544206

IUPAC1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCn1c(=O)sc2ccc(-c3ccc(C[C@@H](C#N)N4CCCCC4C(N)=O)cc3)cc21
InChIInChI=1S/C23H24N4O2S/c1-26-20-13-17(9-10-21(20)30-23(26)29)16-7-5-15(6-8-16)12-18(14-24)27-11-3-2-4-19(27)22(25)28/h5-10,13,18-19H,2-4,11-12H2,1H3,(H2,25,28)/t18-,19?/m0/s1
InChIKeyZRWXRAQTWKGKSR-OYKVQYDMSA-N
MW420.54 g/mol
LogP3.04
Rot. Bonds5

About 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide

1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 140544206) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID140544206
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCn1c(=O)sc2ccc(-c3ccc(C[C@@H](C#N)N4CCCCC4C(N)=O)cc3)cc21
InChIInChI=1S/C23H24N4O2S/c1-26-20-13-17(9-10-21(20)30-23(26)29)16-7-5-15(6-8-16)12-18(14-24)27-11-3-2-4-19(27)22(25)28/h5-10,13,18-19H,2-4,11-12H2,1H3,(H2,25,28)/t18-,19?/m0/s1
InChIKeyZRWXRAQTWKGKSR-OYKVQYDMSA-N
XLogP3.04
TPSA92.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide with MolForge

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Related Compounds

1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 140566274
1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 140544187
1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 140544242
N-[1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
CID 66645110
tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate
CID 58392900
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 76700726
(2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide
CID 143817087
2-[[(2S)-1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 67268119
1-(2-cyano-1-phenylethyl)piperidine-2-carboxamide
CID 55117539
(2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide
CID 163518005
1-(1-oxo-1-phenylbutan-2-yl)piperidine-2-carboxamide
CID 62037047

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide (CID 140544206) is 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide is Cn1c(=O)sc2ccc(-c3ccc(C[C@@H](C#N)N4CCCCC4C(N)=O)cc3)cc21.
What is the InChIKey of 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is ZRWXRAQTWKGKSR-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-26-20-13-17(9-10-21(20)30-23(26)29)16-7-5-15(6-8-16)12-18(14-24)27-11-3-2-4-19(27)22(25)28/h5-10,13,18-19H,2-4,11-12H2,1H3,(H2,25,28)/t18-,19?/m0/s1.
What are the key properties of 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 140544206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).