5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide

C21H21ClN4O2S2 — CID 173062481

IUPAC5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1ccc(NC(=O)NCc2nc(C(N)=O)c(CCc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C21H21ClN4O2S2/c1-29-16-8-6-15(7-9-16)25-21(28)24-12-18-26-19(20(23)27)17(30-18)10-5-13-3-2-4-14(22)11-13/h2-4,6-9,11H,5,10,12H2,1H3,(H2,23,27)(H2,24,25,28)
InChIKeyVXULFVFSPKXNEQ-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.72
Rot. Bonds8

About 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide

5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 173062481) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID173062481
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC Name5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1ccc(NC(=O)NCc2nc(C(N)=O)c(CCc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C21H21ClN4O2S2/c1-29-16-8-6-15(7-9-16)25-21(28)24-12-18-26-19(20(23)27)17(30-18)10-5-13-3-2-4-14(22)11-13/h2-4,6-9,11H,5,10,12H2,1H3,(H2,23,27)(H2,24,25,28)
InChIKeyVXULFVFSPKXNEQ-UHFFFAOYSA-N
XLogP4.72
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874593
1-[(3-chlorophenyl)methyl]-3-(6-ethylsulfanyl-3-pyridinyl)urea
CID 60603062
methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate
CID 131722526
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100056
1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 17380995
1-(3-chlorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63312020
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-difluorophenyl)urea
CID 108991013
1-[2-(3-chlorophenyl)ethyl]-3-[4-(methanesulfonamido)phenyl]urea
CID 108875433
1-[2-(3-chlorophenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885740
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide (CID 173062481) is 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide is CSc1ccc(NC(=O)NCc2nc(C(N)=O)c(CCc3cccc(Cl)c3)s2)cc1.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VXULFVFSPKXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-29-16-8-6-15(7-9-16)25-21(28)24-12-18-26-19(20(23)27)17(30-18)10-5-13-3-2-4-14(22)11-13/h2-4,6-9,11H,5,10,12H2,1H3,(H2,23,27)(H2,24,25,28).
What are the key properties of 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide?
5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 173062481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).