[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide

C42H36F2N6O4S3 — CID 87855220

IUPAC[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2ccc(CN)cc2)s1.Cc1ccccc1C(=O)c1cnc(Nc2ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc2)s1
InChIInChI=1S/C24H19F2N3O3S2.C18H17N3OS/c1-15-4-2-3-5-19(15)23(30)21-14-27-24(33-21)29-18-9-6-16(7-10-18)13-28-34(31,32)22-11-8-17(25)12-20(22)26;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/h2-12,14,28H,13H2,1H3,(H,27,29);2-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyUXMCPWFXJMDGHU-UHFFFAOYSA-N
MW822.99 g/mol
LogP9.07
Rot. Bonds13

About [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide

[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide (PubChem CID 87855220) has the molecular formula C42H36F2N6O4S3 and a molecular weight of 822.99 g/mol. Its IUPAC name is [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
PubChem CID87855220
Molecular FormulaC42H36F2N6O4S3
Molecular Weight822.99 g/mol
Exact Mass822.19
IUPAC Name[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2ccc(CN)cc2)s1.Cc1ccccc1C(=O)c1cnc(Nc2ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc2)s1
InChIInChI=1S/C24H19F2N3O3S2.C18H17N3OS/c1-15-4-2-3-5-19(15)23(30)21-14-27-24(33-21)29-18-9-6-16(7-10-18)13-28-34(31,32)22-11-8-17(25)12-20(22)26;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/h2-12,14,28H,13H2,1H3,(H,27,29);2-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyUXMCPWFXJMDGHU-UHFFFAOYSA-N
XLogP9.07
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.99
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The IUPAC name of [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide (CID 87855220) is [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(Nc2ccc(CN)cc2)s1.Cc1ccccc1C(=O)c1cnc(Nc2ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc2)s1.
What is the InChIKey of [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The InChIKey is UXMCPWFXJMDGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O3S2.C18H17N3OS/c1-15-4-2-3-5-19(15)23(30)21-14-27-24(33-21)29-18-9-6-16(7-10-18)13-28-34(31,32)22-11-8-17(25)12-20(22)26;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/h2-12,14,28H,13H2,1H3,(H,27,29);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;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide has a molecular weight of 822.99 g/mol, XLogP of 9.07, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 87855220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).