(2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide

C28H25N3OS — CID 123647011

IUPAC(2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide
SMILESCC[C@H](Cc1ccccc1)C(=O)N(C)c1nc(-c2cc(C#N)ccc2-c2ccccc2)cs1
InChIInChI=1S/C28H25N3OS/c1-3-22(16-20-10-6-4-7-11-20)27(32)31(2)28-30-26(19-33-28)25-17-21(18-29)14-15-24(25)23-12-8-5-9-13-23/h4-15,17,19,22H,3,16H2,1-2H3/t22-/m1/s1
InChIKeyRXSCRQUOVKZCEC-JOCHJYFZSA-N
MW451.60 g/mol
LogP6.58
Rot. Bonds7

About (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide

(2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide (PubChem CID 123647011) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide
PubChem CID123647011
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name(2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide
SMILESCC[C@H](Cc1ccccc1)C(=O)N(C)c1nc(-c2cc(C#N)ccc2-c2ccccc2)cs1
InChIInChI=1S/C28H25N3OS/c1-3-22(16-20-10-6-4-7-11-20)27(32)31(2)28-30-26(19-33-28)25-17-21(18-29)14-15-24(25)23-12-8-5-9-13-23/h4-15,17,19,22H,3,16H2,1-2H3/t22-/m1/s1
InChIKeyRXSCRQUOVKZCEC-JOCHJYFZSA-N
XLogP6.58
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide?
The IUPAC name of (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide (CID 123647011) is (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide?
The canonical SMILES for (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide is CC[C@H](Cc1ccccc1)C(=O)N(C)c1nc(-c2cc(C#N)ccc2-c2ccccc2)cs1.
What is the InChIKey of (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide?
The InChIKey is RXSCRQUOVKZCEC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-3-22(16-20-10-6-4-7-11-20)27(32)31(2)28-30-26(19-33-28)25-17-21(18-29)14-15-24(25)23-12-8-5-9-13-23/h4-15,17,19,22H,3,16H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide?
(2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide has a molecular weight of 451.60 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide is sourced from PubChem (CID 123647011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).