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

C35H41N5O2S — CID 4316854

IUPAC1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)C(C)C)cc1
InChIInChI=1S/C35H41N5O2S/c1-25(2)27-15-17-30(18-16-27)36-35(42)40(26(3)4)23-32-37-31(24-43-32)34(41)39-21-19-38(20-22-39)33(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,24-26,33H,19-23H2,1-4H3,(H,36,42)
InChIKeyLEBOBSTZRLVAOT-UHFFFAOYSA-N
MW595.81 g/mol
LogP7.26
Rot. Bonds9

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

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea (PubChem CID 4316854) has the molecular formula C35H41N5O2S and a molecular weight of 595.81 g/mol. Its IUPAC name is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
PubChem CID4316854
Molecular FormulaC35H41N5O2S
Molecular Weight595.81 g/mol
Exact Mass595.30
IUPAC Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)C(C)C)cc1
InChIInChI=1S/C35H41N5O2S/c1-25(2)27-15-17-30(18-16-27)36-35(42)40(26(3)4)23-32-37-31(24-43-32)34(41)39-21-19-38(20-22-39)33(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,24-26,33H,19-23H2,1-4H3,(H,36,42)
InChIKeyLEBOBSTZRLVAOT-UHFFFAOYSA-N
XLogP7.26
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 57.26
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]-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 1199395
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
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635
N-butan-2-yl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3991841
3-(4-methoxyphenyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199713
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
2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199695
1-[[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 3913936
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3997032
3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1200426

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea (CID 4316854) is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)C(C)C)cc1.
What is the InChIKey of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
The InChIKey is LEBOBSTZRLVAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O2S/c1-25(2)27-15-17-30(18-16-27)36-35(42)40(26(3)4)23-32-37-31(24-43-32)34(41)39-21-19-38(20-22-39)33(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,24-26,33H,19-23H2,1-4H3,(H,36,42).
What are the key properties of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea has a molecular weight of 595.81 g/mol, XLogP of 7.26, 9 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]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 4316854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).