N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

C30H25N3O2S2 — CID 19712256

IUPACN-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)sc2C)cc1
InChIInChI=1S/C30H25N3O2S2/c1-19-7-9-22(10-8-19)28-20(2)37-30(33-28)32-27(34)18-36-26-15-13-25(14-16-26)31-29(35)24-12-11-21-5-3-4-6-23(21)17-24/h3-17H,18H2,1-2H3,(H,31,35)(H,32,33,34)
InChIKeyPJOXUERPVJFDLX-UHFFFAOYSA-N
MW523.68 g/mol
LogP7.56
Rot. Bonds7

About N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19712256) has the molecular formula C30H25N3O2S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID19712256
Molecular FormulaC30H25N3O2S2
Molecular Weight523.68 g/mol
Exact Mass523.14
IUPAC NameN-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)sc2C)cc1
InChIInChI=1S/C30H25N3O2S2/c1-19-7-9-22(10-8-19)28-20(2)37-30(33-28)32-27(34)18-36-26-15-13-25(14-16-26)31-29(35)24-12-11-21-5-3-4-6-23(21)17-24/h3-17H,18H2,1-2H3,(H,31,35)(H,32,33,34)
InChIKeyPJOXUERPVJFDLX-UHFFFAOYSA-N
XLogP7.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 19711931
4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 19712023
2-(3-aminophenyl)sulfanyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 18894487
N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712249
N-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712240
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41151832
N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299275
2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333647
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191916
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 40832843
N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191538
N-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19711981

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 19712256) is N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is Cc1ccc(-c2nc(NC(=O)CSc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)sc2C)cc1.
What is the InChIKey of N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is PJOXUERPVJFDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S2/c1-19-7-9-22(10-8-19)28-20(2)37-30(33-28)32-27(34)18-36-26-15-13-25(14-16-26)31-29(35)24-12-11-21-5-3-4-6-23(21)17-24/h3-17H,18H2,1-2H3,(H,31,35)(H,32,33,34).
What are the key properties of N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19712256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).