1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea

C34H39N5O3S — CID 3997032

IUPAC1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C34H39N5O3S/c1-25-11-10-12-26(2)31(25)36-34(41)39(21-22-42-3)23-30-35-29(24-43-30)33(40)38-19-17-37(18-20-38)32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-16,24,32H,17-23H2,1-3H3,(H,36,41)
InChIKeyRTPZESCBBOFSOA-UHFFFAOYSA-N
MW597.79 g/mol
LogP5.99
Rot. Bonds10

About 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea (PubChem CID 3997032) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
PubChem CID3997032
Molecular FormulaC34H39N5O3S
Molecular Weight597.79 g/mol
Exact Mass597.28
IUPAC Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C34H39N5O3S/c1-25-11-10-12-26(2)31(25)36-34(41)39(21-22-42-3)23-30-35-29(24-43-30)33(40)38-19-17-37(18-20-38)32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-16,24,32H,17-23H2,1-3H3,(H,36,41)
InChIKeyRTPZESCBBOFSOA-UHFFFAOYSA-N
XLogP5.99
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 55.99
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-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-[[4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769558
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3553757
3-(2,6-dimethylphenyl)-1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 5030857
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-chlorophenyl)-1-(2-methoxyethyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 4027870
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540
2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769561
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 4316854
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]-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 1199395
1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4269742

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea (CID 3997032) is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea is COCCN(Cc1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea?
The InChIKey is RTPZESCBBOFSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-25-11-10-12-26(2)31(25)36-34(41)39(21-22-42-3)23-30-35-29(24-43-30)33(40)38-19-17-37(18-20-38)32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-16,24,32H,17-23H2,1-3H3,(H,36,41).
What are the key properties of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea?
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea has a molecular weight of 597.79 g/mol, XLogP of 5.99, 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-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 3997032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).