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

C32H34ClN5O2S — CID 1199395

IUPAC1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H34ClN5O2S/c1-23(2)38(32(40)34-27-15-13-26(33)14-16-27)21-29-35-28(22-41-29)31(39)37-19-17-36(18-20-37)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,22-23,30H,17-21H2,1-2H3,(H,34,40)
InChIKeyLCQCWYKPDBHJHL-UHFFFAOYSA-N
MW588.18 g/mol
LogP6.79
Rot. Bonds8

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

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea (PubChem CID 1199395) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea
PubChem CID1199395
Molecular FormulaC32H34ClN5O2S
Molecular Weight588.18 g/mol
Exact Mass587.21
IUPAC Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H34ClN5O2S/c1-23(2)38(32(40)34-27-15-13-26(33)14-16-27)21-29-35-28(22-41-29)31(39)37-19-17-36(18-20-37)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,22-23,30H,17-21H2,1-2H3,(H,34,40)
InChIKeyLCQCWYKPDBHJHL-UHFFFAOYSA-N
XLogP6.79
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 4316854
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
1-[[4-(4-acetylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 1199692
1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 1199690
3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199408
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1200426
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
3-(4-methoxyphenyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199713
3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
CID 4691878
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3997032

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-propan-2-ylurea?
The IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea (CID 1199395) is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea is CC(C)N(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-propan-2-ylurea?
The InChIKey is LCQCWYKPDBHJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c1-23(2)38(32(40)34-27-15-13-26(33)14-16-27)21-29-35-28(22-41-29)31(39)37-19-17-36(18-20-37)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,22-23,30H,17-21H2,1-2H3,(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-propan-2-ylurea?
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea has a molecular weight of 588.18 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-propan-2-ylurea is sourced from PubChem (CID 1199395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).