1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea

C32H34ClN5O3S — CID 42769533

IUPAC1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H34ClN5O3S/c1-41-21-20-38(32(40)34-27-14-12-26(33)13-15-27)22-29-35-28(23-42-29)31(39)37-18-16-36(17-19-37)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,23,30H,16-22H2,1H3,(H,34,40)
InChIKeyDABREBRPWICZBL-UHFFFAOYSA-N
MW604.18 g/mol
LogP6.02
Rot. Bonds10

About 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea (PubChem CID 42769533) has the molecular formula C32H34ClN5O3S and a molecular weight of 604.18 g/mol. Its IUPAC name is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
PubChem CID42769533
Molecular FormulaC32H34ClN5O3S
Molecular Weight604.18 g/mol
Exact Mass603.21
IUPAC Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H34ClN5O3S/c1-41-21-20-38(32(40)34-27-14-12-26(33)13-15-27)22-29-35-28(23-42-29)31(39)37-18-16-36(17-19-37)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,23,30H,16-22H2,1H3,(H,34,40)
InChIKeyDABREBRPWICZBL-UHFFFAOYSA-N
XLogP6.02
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.18
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3997032
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 1199395
1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 3913936
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540
3-(3,4-dichlorophenyl)-1-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 3298487
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 4316854
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 4027870
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4269742
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3553757

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea (CID 42769533) is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea is COCCN(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea?
The InChIKey is DABREBRPWICZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O3S/c1-41-21-20-38(32(40)34-27-14-12-26(33)13-15-27)22-29-35-28(23-42-29)31(39)37-18-16-36(17-19-37)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,23,30H,16-22H2,1H3,(H,34,40).
What are the key properties of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea?
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea has a molecular weight of 604.18 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 42769533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).