(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide

C29H31N3OS — CID 123175954

IUPAC(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide
SMILESCC[C@H](Cc1ccccc1)C(=O)N(C)c1nc(-c2ccccc2-c2ccc(N(C)C)cc2)cs1
InChIInChI=1S/C29H31N3OS/c1-5-22(19-21-11-7-6-8-12-21)28(33)32(4)29-30-27(20-34-29)26-14-10-9-13-25(26)23-15-17-24(18-16-23)31(2)3/h6-18,20,22H,5,19H2,1-4H3/t22-/m1/s1
InChIKeyJFYAQMOSMJQPNL-JOCHJYFZSA-N
MW469.65 g/mol
LogP6.77
Rot. Bonds8

About (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide

(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide (PubChem CID 123175954) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide
PubChem CID123175954
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC Name(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide
SMILESCC[C@H](Cc1ccccc1)C(=O)N(C)c1nc(-c2ccccc2-c2ccc(N(C)C)cc2)cs1
InChIInChI=1S/C29H31N3OS/c1-5-22(19-21-11-7-6-8-12-21)28(33)32(4)29-30-27(20-34-29)26-14-10-9-13-25(26)23-15-17-24(18-16-23)31(2)3/h6-18,20,22H,5,19H2,1-4H3/t22-/m1/s1
InChIKeyJFYAQMOSMJQPNL-JOCHJYFZSA-N
XLogP6.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.77
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-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide?
The IUPAC name of (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide (CID 123175954) is (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide?
The canonical SMILES for (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide is CC[C@H](Cc1ccccc1)C(=O)N(C)c1nc(-c2ccccc2-c2ccc(N(C)C)cc2)cs1.
What is the InChIKey of (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide?
The InChIKey is JFYAQMOSMJQPNL-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-5-22(19-21-11-7-6-8-12-21)28(33)32(4)29-30-27(20-34-29)26-14-10-9-13-25(26)23-15-17-24(18-16-23)31(2)3/h6-18,20,22H,5,19H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide?
(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide has a molecular weight of 469.65 g/mol, XLogP of 6.77, 8 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-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide is sourced from PubChem (CID 123175954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).