1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide

C25H25N5O2S — CID 140544242

IUPAC1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccc(C(=O)Nc3nccs3)c2)cc1)N1CCCCC1C(N)=O
InChIInChI=1S/C25H25N5O2S/c26-16-21(30-12-2-1-6-22(30)23(27)31)14-17-7-9-18(10-8-17)19-4-3-5-20(15-19)24(32)29-25-28-11-13-33-25/h3-5,7-11,13,15,21-22H,1-2,6,12,14H2,(H2,27,31)(H,28,29,32)/t21-,22?/m0/s1
InChIKeyPJKXZAWMEKWVGC-HMTLIYDFSA-N
MW459.58 g/mol
LogP3.84
Rot. Bonds7

About 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide

1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 140544242) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
PubChem CID140544242
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccc(C(=O)Nc3nccs3)c2)cc1)N1CCCCC1C(N)=O
InChIInChI=1S/C25H25N5O2S/c26-16-21(30-12-2-1-6-22(30)23(27)31)14-17-7-9-18(10-8-17)19-4-3-5-20(15-19)24(32)29-25-28-11-13-33-25/h3-5,7-11,13,15,21-22H,1-2,6,12,14H2,(H2,27,31)(H,28,29,32)/t21-,22?/m0/s1
InChIKeyPJKXZAWMEKWVGC-HMTLIYDFSA-N
XLogP3.84
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide (CID 140544242) is 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide is N#C[C@H](Cc1ccc(-c2cccc(C(=O)Nc3nccs3)c2)cc1)N1CCCCC1C(N)=O.
What is the InChIKey of 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is PJKXZAWMEKWVGC-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H25N5O2S/c26-16-21(30-12-2-1-6-22(30)23(27)31)14-17-7-9-18(10-8-17)19-4-3-5-20(15-19)24(32)29-25-28-11-13-33-25/h3-5,7-11,13,15,21-22H,1-2,6,12,14H2,(H2,27,31)(H,28,29,32)/t21-,22?/m0/s1.
What are the key properties of 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 140544242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).