1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea

C25H22ClN3O3S — CID 108780113

IUPAC1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
SMILESCOc1ccc(-c2csc(-c3ccc(CNC(=O)Nc4ccc(Cl)cc4)cc3)n2)cc1OC
InChIInChI=1S/C25H22ClN3O3S/c1-31-22-12-7-18(13-23(22)32-2)21-15-33-24(29-21)17-5-3-16(4-6-17)14-27-25(30)28-20-10-8-19(26)9-11-20/h3-13,15H,14H2,1-2H3,(H2,27,28,30)
InChIKeyMHYVDLCBKHTDII-UHFFFAOYSA-N
MW479.99 g/mol
LogP6.47
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea

1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea (PubChem CID 108780113) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
PubChem CID108780113
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
SMILESCOc1ccc(-c2csc(-c3ccc(CNC(=O)Nc4ccc(Cl)cc4)cc3)n2)cc1OC
InChIInChI=1S/C25H22ClN3O3S/c1-31-22-12-7-18(13-23(22)32-2)21-15-33-24(29-21)17-5-3-16(4-6-17)14-27-25(30)28-20-10-8-19(26)9-11-20/h3-13,15H,14H2,1-2H3,(H2,27,28,30)
InChIKeyMHYVDLCBKHTDII-UHFFFAOYSA-N
XLogP6.47
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea with MolForge

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Related Compounds

2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108725348
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]methanesulfonamide
CID 108780108
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-phenylurea
CID 108784173
1-(4-chlorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 108780501
1-acetyl-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]piperidine-4-carboxamide
CID 108725376
(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108749601
3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide
CID 108725381
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 108784171
1-[(4-chlorophenyl)methyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080343
1-benzyl-3-[2-(4-chlorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827654
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066287

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea (CID 108780113) is 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea is COc1ccc(-c2csc(-c3ccc(CNC(=O)Nc4ccc(Cl)cc4)cc3)n2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
The InChIKey is MHYVDLCBKHTDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-31-22-12-7-18(13-23(22)32-2)21-15-33-24(29-21)17-5-3-16(4-6-17)14-27-25(30)28-20-10-8-19(26)9-11-20/h3-13,15H,14H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea has a molecular weight of 479.99 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 108780113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).