(2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide

C23H24F2N4OS — CID 30739495

IUPAC(2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H24F2N4OS/c1-16(22(30)26-18-7-8-20(24)21(25)13-18)29-11-9-28(10-12-29)14-19-15-31-23(27-19)17-5-3-2-4-6-17/h2-8,13,15-16H,9-12,14H2,1H3,(H,26,30)/t16-/m0/s1
InChIKeySUMLPUNZOVKFTH-INIZCTEOSA-N
MW442.54 g/mol
LogP4.23
Rot. Bonds6

About (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide

(2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide (PubChem CID 30739495) has the molecular formula C23H24F2N4OS and a molecular weight of 442.54 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
PubChem CID30739495
Molecular FormulaC23H24F2N4OS
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H24F2N4OS/c1-16(22(30)26-18-7-8-20(24)21(25)13-18)29-11-9-28(10-12-29)14-19-15-31-23(27-19)17-5-3-2-4-6-17/h2-8,13,15-16H,9-12,14H2,1H3,(H,26,30)/t16-/m0/s1
InChIKeySUMLPUNZOVKFTH-INIZCTEOSA-N
XLogP4.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide (CID 30739495) is (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide?
The InChIKey is SUMLPUNZOVKFTH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24F2N4OS/c1-16(22(30)26-18-7-8-20(24)21(25)13-18)29-11-9-28(10-12-29)14-19-15-31-23(27-19)17-5-3-2-4-6-17/h2-8,13,15-16H,9-12,14H2,1H3,(H,26,30)/t16-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide?
(2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide has a molecular weight of 442.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30739495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).