N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide

C28H29N3O3S — CID 1227367

IUPACN-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)C(C)(C)NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1
InChIInChI=1S/C28H29N3O3S/c1-18-10-8-11-19(2)24(18)29-27(34)28(3,4)30-25(33)21-14-9-15-22(16-21)31-23(32)17-35-26(31)20-12-6-5-7-13-20/h5-16,26H,17H2,1-4H3,(H,29,34)(H,30,33)/t26-/m0/s1
InChIKeyKVEAYIOTWRAQSN-SANMLTNESA-N
MW487.63 g/mol
LogP5.23
Rot. Bonds6

About N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide

N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1227367) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
PubChem CID1227367
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)C(C)(C)NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1
InChIInChI=1S/C28H29N3O3S/c1-18-10-8-11-19(2)24(18)29-27(34)28(3,4)30-25(33)21-14-9-15-22(16-21)31-23(32)17-35-26(31)20-12-6-5-7-13-20/h5-16,26H,17H2,1-4H3,(H,29,34)(H,30,33)/t26-/m0/s1
InChIKeyKVEAYIOTWRAQSN-SANMLTNESA-N
XLogP5.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide (CID 1227367) is N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide is Cc1cccc(C)c1NC(=O)C(C)(C)NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1.
What is the InChIKey of N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is KVEAYIOTWRAQSN-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-18-10-8-11-19(2)24(18)29-27(34)28(3,4)30-25(33)21-14-9-15-22(16-21)31-23(32)17-35-26(31)20-12-6-5-7-13-20/h5-16,26H,17H2,1-4H3,(H,29,34)(H,30,33)/t26-/m0/s1.
What are the key properties of N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide?
N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethylanilino)-2-methyl-1-oxopropan-2-yl]-3-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1227367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).