N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide

C21H17N3OS2 — CID 5039153

IUPACN-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc(Nc2nc(-c3cccc(NC(=O)c4cccs4)c3)cs2)c1
InChIInChI=1S/C21H17N3OS2/c1-14-5-2-7-16(11-14)23-21-24-18(13-27-21)15-6-3-8-17(12-15)22-20(25)19-9-4-10-26-19/h2-13H,1H3,(H,22,25)(H,23,24)
InChIKeyHYYICEOSBXGRCI-UHFFFAOYSA-N
MW391.52 g/mol
LogP6.18
Rot. Bonds5

About N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide

N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide (PubChem CID 5039153) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide
PubChem CID5039153
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC NameN-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc(Nc2nc(-c3cccc(NC(=O)c4cccs4)c3)cs2)c1
InChIInChI=1S/C21H17N3OS2/c1-14-5-2-7-16(11-14)23-21-24-18(13-27-21)15-6-3-8-17(12-15)22-20(25)19-9-4-10-26-19/h2-13H,1H3,(H,22,25)(H,23,24)
InChIKeyHYYICEOSBXGRCI-UHFFFAOYSA-N
XLogP6.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-methylanilino)phenyl]thiophene-2-carboxamide
CID 112985944
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1179161
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 734128
4-(4-iodophenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 560642
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
4-(3,4-dimethylphenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 873210
2-methyl-N-[3-[2-(2-methylanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3418788
N-[3-[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]acetamide;hydrobromide
CID 2877331
2-bromo-N-[3-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3950019
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 881581
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1240848

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide (CID 5039153) is N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide is Cc1cccc(Nc2nc(-c3cccc(NC(=O)c4cccs4)c3)cs2)c1.
What is the InChIKey of N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is HYYICEOSBXGRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c1-14-5-2-7-16(11-14)23-21-24-18(13-27-21)15-6-3-8-17(12-15)22-20(25)19-9-4-10-26-19/h2-13H,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide?
N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 5039153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).