N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide

C18H12FN3OS — CID 97051265

IUPACN-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide
SMILESN#C[C@@H](NC(=O)c1ccc(-c2cscn2)cc1)c1ccccc1F
InChIInChI=1S/C18H12FN3OS/c19-15-4-2-1-3-14(15)16(9-20)22-18(23)13-7-5-12(6-8-13)17-10-24-11-21-17/h1-8,10-11,16H,(H,22,23)/t16-/m1/s1
InChIKeyIEOHKOURBNIBCK-MRXNPFEDSA-N
MW337.38 g/mol
LogP3.94
Rot. Bonds4

About N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide

N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide (PubChem CID 97051265) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide
PubChem CID97051265
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC NameN-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide
SMILESN#C[C@@H](NC(=O)c1ccc(-c2cscn2)cc1)c1ccccc1F
InChIInChI=1S/C18H12FN3OS/c19-15-4-2-1-3-14(15)16(9-20)22-18(23)13-7-5-12(6-8-13)17-10-24-11-21-17/h1-8,10-11,16H,(H,22,23)/t16-/m1/s1
InChIKeyIEOHKOURBNIBCK-MRXNPFEDSA-N
XLogP3.94
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide (CID 97051265) is N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide is N#C[C@@H](NC(=O)c1ccc(-c2cscn2)cc1)c1ccccc1F.
What is the InChIKey of N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide?
The InChIKey is IEOHKOURBNIBCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-15-4-2-1-3-14(15)16(9-20)22-18(23)13-7-5-12(6-8-13)17-10-24-11-21-17/h1-8,10-11,16H,(H,22,23)/t16-/m1/s1.
What are the key properties of N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide?
N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide has a molecular weight of 337.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 97051265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).