[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide

C36H32N6O3S2 — CID 87854282

IUPAC[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2ccc(C(N)=O)cc2)s1.Cc1ccccc1C(=O)c1cnc(Nc2ccc(CN)cc2)s1
InChIInChI=1S/C18H15N3O2S.C18H17N3OS/c1-11-4-2-3-5-14(11)16(22)15-10-20-18(24-15)21-13-8-6-12(7-9-13)17(19)23;1-12-4-2-3-5-15(12)17(22)16-11-20-18(23-16)21-14-8-6-13(10-19)7-9-14/h2-10H,1H3,(H2,19,23)(H,20,21);2-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyQRQOWVOCPQAVGX-UHFFFAOYSA-N
MW660.83 g/mol
LogP7.41
Rot. Bonds10

About [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide

[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 87854282) has the molecular formula C36H32N6O3S2 and a molecular weight of 660.83 g/mol. Its IUPAC name is [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide
PubChem CID87854282
Molecular FormulaC36H32N6O3S2
Molecular Weight660.83 g/mol
Exact Mass660.20
IUPAC Name[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2ccc(C(N)=O)cc2)s1.Cc1ccccc1C(=O)c1cnc(Nc2ccc(CN)cc2)s1
InChIInChI=1S/C18H15N3O2S.C18H17N3OS/c1-11-4-2-3-5-14(11)16(22)15-10-20-18(24-15)21-13-8-6-12(7-9-13)17(19)23;1-12-4-2-3-5-15(12)17(22)16-11-20-18(23-16)21-14-8-6-13(10-19)7-9-14/h2-10H,1H3,(H2,19,23)(H,20,21);2-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyQRQOWVOCPQAVGX-UHFFFAOYSA-N
XLogP7.41
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 577307
(2-Anilino-1,3-thiazol-5-yl)(4-fluorophenyl)methanone
CID 1482535
o-Tolyl-[2-(3-trifluoromethyl-phenylamino)-thiazol-5-yl]-methanone
CID 9998721
3-[5-(2-Methyl-benzoyl)-thiazol-2-ylamino]-benzonitrile
CID 10018851
3-[5-(2-Ethyl-benzoyl)-thiazol-2-ylamino]-benzonitrile
CID 10314778
(2-Ethyl-phenyl)-[2-(3-trifluoromethyl-phenylamino)-thiazol-5-yl]-methanone
CID 44390147
(2-Anilino-1,3-thiazol-5-yl)(phenyl)methanone
CID 1482526
4-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 70789384
(2-Anilino-1,3-thiazol-5-yl)-(2-methylphenyl)methanone
CID 122187242
2-[(4-Methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one
CID 171347097
5-(butylamino)-N-(5-(trifluoromethyl)thiazol-2-yl)-[1,1'-biphenyl]-2-carboxamide
CID 166872971
N-(5-benzyl-1,3-thiazol-2-yl)-4-(1H-tetrazol-1-yl)benzamide
CID 7465214

Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
The IUPAC name of [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide (CID 87854282) is [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide.
What is the SMILES notation for [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
The canonical SMILES for [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide is Cc1ccccc1C(=O)c1cnc(Nc2ccc(C(N)=O)cc2)s1.Cc1ccccc1C(=O)c1cnc(Nc2ccc(CN)cc2)s1.
What is the InChIKey of [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
The InChIKey is QRQOWVOCPQAVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S.C18H17N3OS/c1-11-4-2-3-5-14(11)16(22)15-10-20-18(24-15)21-13-8-6-12(7-9-13)17(19)23;1-12-4-2-3-5-15(12)17(22)16-11-20-18(23-16)21-14-8-6-13(10-19)7-9-14/h2-10H,1H3,(H2,19,23)(H,20,21);2-9,11H,10,19H2,1H3,(H,20,21).
What are the key properties of [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 660.83 g/mol, XLogP of 7.41, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 87854282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).