(3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

C22H21F2N3OS — CID 25381372

IUPAC(3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H21F2N3OS/c23-19-8-3-15(10-20(19)24)11-27-9-1-2-17(12-27)22(28)26-18-6-4-16(5-7-18)21-13-29-14-25-21/h3-8,10,13-14,17H,1-2,9,11-12H2,(H,26,28)/t17-/m0/s1
InChIKeyFQZXZVVRUCJISM-KRWDZBQOSA-N
MW413.49 g/mol
LogP4.94
Rot. Bonds5

About (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

(3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide (PubChem CID 25381372) has the molecular formula C22H21F2N3OS and a molecular weight of 413.49 g/mol. Its IUPAC name is (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
PubChem CID25381372
Molecular FormulaC22H21F2N3OS
Molecular Weight413.49 g/mol
Exact Mass413.14
IUPAC Name(3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H21F2N3OS/c23-19-8-3-15(10-20(19)24)11-27-9-1-2-17(12-27)22(28)26-18-6-4-16(5-7-18)21-13-29-14-25-21/h3-8,10,13-14,17H,1-2,9,11-12H2,(H,26,28)/t17-/m0/s1
InChIKeyFQZXZVVRUCJISM-KRWDZBQOSA-N
XLogP4.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide (CID 25381372) is (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is FQZXZVVRUCJISM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21F2N3OS/c23-19-8-3-15(10-20(19)24)11-27-9-1-2-17(12-27)22(28)26-18-6-4-16(5-7-18)21-13-29-14-25-21/h3-8,10,13-14,17H,1-2,9,11-12H2,(H,26,28)/t17-/m0/s1.
What are the key properties of (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
(3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 25381372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).