N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide

C29H29N3O2S — CID 59158602

IUPACN-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)C(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1C
InChIInChI=1S/C29H29N3O2S/c1-19-15-16-23(17-20(19)2)26(33)32-29(3,4)27(34)31-28-30-25(22-13-9-6-10-14-22)24(35-28)18-21-11-7-5-8-12-21/h5-17H,18H2,1-4H3,(H,32,33)(H,30,31,34)
InChIKeyJDGKONLMNYRBBF-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.16
Rot. Bonds7

About N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide

N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide (PubChem CID 59158602) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide
PubChem CID59158602
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC NameN-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)C(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1C
InChIInChI=1S/C29H29N3O2S/c1-19-15-16-23(17-20(19)2)26(33)32-29(3,4)27(34)31-28-30-25(22-13-9-6-10-14-22)24(35-28)18-21-11-7-5-8-12-21/h5-17H,18H2,1-4H3,(H,32,33)(H,30,31,34)
InChIKeyJDGKONLMNYRBBF-UHFFFAOYSA-N
XLogP6.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide (CID 59158602) is N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(C)(C)C(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1C.
What is the InChIKey of N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide?
The InChIKey is JDGKONLMNYRBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-19-15-16-23(17-20(19)2)26(33)32-29(3,4)27(34)31-28-30-25(22-13-9-6-10-14-22)24(35-28)18-21-11-7-5-8-12-21/h5-17H,18H2,1-4H3,(H,32,33)(H,30,31,34).
What are the key properties of N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide?
N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide has a molecular weight of 483.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 59158602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).