1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

C28H35N3OS — CID 10551978

IUPAC1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3csc(C)n3)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H35N3OS/c1-19-14-20(2)27(21(3)15-19)30-28(32)31(25-12-7-5-6-8-13-25)17-23-10-9-11-24(16-23)26-18-33-22(4)29-26/h9-11,14-16,18,25H,5-8,12-13,17H2,1-4H3,(H,30,32)
InChIKeyRCQVXWILKCRFMY-UHFFFAOYSA-N
MW461.68 g/mol
LogP7.80
Rot. Bonds5

About 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10551978) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10551978
Molecular FormulaC28H35N3OS
Molecular Weight461.68 g/mol
Exact Mass461.25
IUPAC Name1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3csc(C)n3)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H35N3OS/c1-19-14-20(2)27(21(3)15-19)30-28(32)31(25-12-7-5-6-8-13-25)17-23-10-9-11-24(16-23)26-18-33-22(4)29-26/h9-11,14-16,18,25H,5-8,12-13,17H2,1-4H3,(H,30,32)
InChIKeyRCQVXWILKCRFMY-UHFFFAOYSA-N
XLogP7.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 646828
N-[4-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]phenyl]acetamide
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N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide
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1-Ethyl-3-[4-[2-(2-propyl-4-pyridyl)thiazol-4-yl]phenyl]urea
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1-Methyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1-propan-2-ylurea
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(2S)-N-(2,5-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
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(2S)-N-(4-fluorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168297643
N-{4-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 2213076
N-[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510388
N-(4-(3-((2-(tert-butyl)-4-(m-tolyl)thiazol-5-yl)methyl)ureido)-2-fluorobenzyl)methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10551978) is 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3csc(C)n3)c2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is RCQVXWILKCRFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3OS/c1-19-14-20(2)27(21(3)15-19)30-28(32)31(25-12-7-5-6-8-13-25)17-23-10-9-11-24(16-23)26-18-33-22(4)29-26/h9-11,14-16,18,25H,5-8,12-13,17H2,1-4H3,(H,30,32).
What are the key properties of 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 461.68 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10551978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).