1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide

C34H34N4O2S2 — CID 5237170

IUPAC1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)Nc3nc(-c4ccc(CC(C)C)cc4)cs3)n2)cc1
InChIInChI=1S/C34H34N4O2S2/c1-21(2)17-23-9-13-25(14-10-23)29-19-41-33(35-29)37-31(39)27-7-5-6-8-28(27)32(40)38-34-36-30(20-42-34)26-15-11-24(12-16-26)18-22(3)4/h5-16,19-22H,17-18H2,1-4H3,(H,35,37,39)(H,36,38,40)
InChIKeyGRHVTPGPOHSYBU-UHFFFAOYSA-N
MW594.81 g/mol
LogP8.84
Rot. Bonds10

About 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide

1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide (PubChem CID 5237170) has the molecular formula C34H34N4O2S2 and a molecular weight of 594.81 g/mol. Its IUPAC name is 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
PubChem CID5237170
Molecular FormulaC34H34N4O2S2
Molecular Weight594.81 g/mol
Exact Mass594.21
IUPAC Name1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)Nc3nc(-c4ccc(CC(C)C)cc4)cs3)n2)cc1
InChIInChI=1S/C34H34N4O2S2/c1-21(2)17-23-9-13-25(14-10-23)29-19-41-33(35-29)37-31(39)27-7-5-6-8-28(27)32(40)38-34-36-30(20-42-34)26-15-11-24(12-16-26)18-22(3)4/h5-16,19-22H,17-18H2,1-4H3,(H,35,37,39)(H,36,38,40)
InChIKeyGRHVTPGPOHSYBU-UHFFFAOYSA-N
XLogP8.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 5189865
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 3602054
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4198104
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5083822
methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 108798618
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methylsulfonylbenzamide
CID 7565481
2-methylsulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 41154127
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
2-methylsulfanyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8610272
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]nonanamide
CID 5184266
3-bromo-2-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 23854360

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide (CID 5237170) is 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide is CC(C)Cc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)Nc3nc(-c4ccc(CC(C)C)cc4)cs3)n2)cc1.
What is the InChIKey of 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide?
The InChIKey is GRHVTPGPOHSYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2S2/c1-21(2)17-23-9-13-25(14-10-23)29-19-41-33(35-29)37-31(39)27-7-5-6-8-28(27)32(40)38-34-36-30(20-42-34)26-15-11-24(12-16-26)18-22(3)4/h5-16,19-22H,17-18H2,1-4H3,(H,35,37,39)(H,36,38,40).
What are the key properties of 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide?
1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 594.81 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 5237170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).