3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea

C27H31N3O2S — CID 22433484

IUPAC3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
SMILESCCCN(C(=O)Nc1cccc(C(C)=O)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C27H31N3O2S/c1-3-16-30(26(32)28-24-11-7-10-23(17-24)19(2)31)27-29-25(18-33-27)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16H2,1-2H3,(H,28,32)
InChIKeyOZVPGKHFEVLEJI-UHFFFAOYSA-N
MW461.63 g/mol
LogP7.51
Rot. Bonds7

About 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea

3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea (PubChem CID 22433484) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea.

Molecular Properties

Compound Name3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
PubChem CID22433484
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
SMILESCCCN(C(=O)Nc1cccc(C(C)=O)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C27H31N3O2S/c1-3-16-30(26(32)28-24-11-7-10-23(17-24)19(2)31)27-29-25(18-33-27)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16H2,1-2H3,(H,28,32)
InChIKeyOZVPGKHFEVLEJI-UHFFFAOYSA-N
XLogP7.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetylphenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1-propylurea
CID 22433456
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2,3-dimethylphenyl)-1-propylurea
CID 22433512
3-(2-chlorophenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433516
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-propylurea
CID 22433513
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
CID 28703333
1-[4-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564297
4-cyclohexyl-N-[4-[2-[(4-formylphenyl)methyl-propan-2-ylamino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249323
O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
CID 3930109
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
CID 69498146
3-(3-acetylphenyl)-1-cyclobutyl-1-(2-hydroxyethyl)urea
CID 102675463
N-[4-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]propanamide
CID 810324
4-cyclohexyl-N-[4-[2-[2-(3-formylphenyl)ethyl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249348

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea?
The IUPAC name of 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea (CID 22433484) is 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea.
What is the SMILES notation for 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea?
The canonical SMILES for 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea is CCCN(C(=O)Nc1cccc(C(C)=O)c1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1.
What is the InChIKey of 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea?
The InChIKey is OZVPGKHFEVLEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-3-16-30(26(32)28-24-11-7-10-23(17-24)19(2)31)27-29-25(18-33-27)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16H2,1-2H3,(H,28,32).
What are the key properties of 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea?
3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea has a molecular weight of 461.63 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea is sourced from PubChem (CID 22433484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).