1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea

C21H23ClN4O4S — CID 71448194

IUPAC1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)cc(OC)c1OC
InChIInChI=1S/C21H23ClN4O4S/c1-28-17-9-14(10-18(29-2)19(17)30-3)24-20(27)26-21-25-16(11-31-21)15(23)8-12-4-6-13(22)7-5-12/h4-7,9-11,15H,8,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyAMFGGLBTEREIDZ-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.71
Rot. Bonds8

About 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea

1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 71448194) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID71448194
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)cc(OC)c1OC
InChIInChI=1S/C21H23ClN4O4S/c1-28-17-9-14(10-18(29-2)19(17)30-3)24-20(27)26-21-25-16(11-31-21)15(23)8-12-4-6-13(22)7-5-12/h4-7,9-11,15H,8,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyAMFGGLBTEREIDZ-UHFFFAOYSA-N
XLogP4.71
TPSA107.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea
CID 46948096
2-[(4-chlorophenyl)carbamoylamino]-N-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16948687
2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18567592
1-(4-amino-3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866651
2-(3,4-dichlorophenyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2555577
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 64556459
N-[1-(4-chlorophenyl)ethyl]-2-(3,4,5-trimethoxyanilino)acetamide
CID 78793054
2-bromo-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 117087526
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7948779
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23966213
2-[(4-chlorophenyl)carbamoylamino]-N-(3,5-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 16948686
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16562173

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea (CID 71448194) is 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is AMFGGLBTEREIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-28-17-9-14(10-18(29-2)19(17)30-3)24-20(27)26-21-25-16(11-31-21)15(23)8-12-4-6-13(22)7-5-12/h4-7,9-11,15H,8,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 462.96 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 71448194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).