1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea

C20H29N3O2S — CID 110628698

IUPAC1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea
SMILESCOc1ccccc1CCNC(=O)NC(CC(C)C)c1nc(C)c(C)s1
InChIInChI=1S/C20H29N3O2S/c1-13(2)12-17(19-22-14(3)15(4)26-19)23-20(24)21-11-10-16-8-6-7-9-18(16)25-5/h6-9,13,17H,10-12H2,1-5H3,(H2,21,23,24)
InChIKeyWNMSNHYWMIQXAH-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.40
Rot. Bonds8

About 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea

1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea (PubChem CID 110628698) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea
PubChem CID110628698
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea
SMILESCOc1ccccc1CCNC(=O)NC(CC(C)C)c1nc(C)c(C)s1
InChIInChI=1S/C20H29N3O2S/c1-13(2)12-17(19-22-14(3)15(4)26-19)23-20(24)21-11-10-16-8-6-7-9-18(16)25-5/h6-9,13,17H,10-12H2,1-5H3,(H2,21,23,24)
InChIKeyWNMSNHYWMIQXAH-UHFFFAOYSA-N
XLogP4.40
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 113363047
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 27757163
N-[2-(2-methoxyphenyl)ethyl]-3-(2-methylpropylamino)propanamide
CID 109012770
N-[2-(2-methoxyphenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 44996012
N-[2-(2-methoxyphenyl)ethyl]-4-methylpentanamide
CID 78779677
2-chloro-N-[2-(2-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91821697
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-(furan-2-yl)propanamide
CID 110308157
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 110628856
(2R)-2-amino-N-[2-(2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119270019
(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid
CID 106261999
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110446475
2-bromo-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106260338

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea (CID 110628698) is 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea is COc1ccccc1CCNC(=O)NC(CC(C)C)c1nc(C)c(C)s1.
What is the InChIKey of 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea?
The InChIKey is WNMSNHYWMIQXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-13(2)12-17(19-22-14(3)15(4)26-19)23-20(24)21-11-10-16-8-6-7-9-18(16)25-5/h6-9,13,17H,10-12H2,1-5H3,(H2,21,23,24).
What are the key properties of 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea?
1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea has a molecular weight of 375.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 110628698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).