1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea

C20H27N3O3S — CID 126790172

IUPAC1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCOC1(CNC(=O)Nc2nc(C)c(Cc3ccc(C)cc3)s2)CCOCC1
InChIInChI=1S/C20H27N3O3S/c1-14-4-6-16(7-5-14)12-17-15(2)22-19(27-17)23-18(24)21-13-20(25-3)8-10-26-11-9-20/h4-7H,8-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyADIGHXVJZRCMFW-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.67
Rot. Bonds6

About 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea

1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 126790172) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID126790172
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCOC1(CNC(=O)Nc2nc(C)c(Cc3ccc(C)cc3)s2)CCOCC1
InChIInChI=1S/C20H27N3O3S/c1-14-4-6-16(7-5-14)12-17-15(2)22-19(27-17)23-18(24)21-13-20(25-3)8-10-26-11-9-20/h4-7H,8-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyADIGHXVJZRCMFW-UHFFFAOYSA-N
XLogP3.67
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-2-(morpholin-4-yl)acetamide
CID 3000061
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea
CID 164609017
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea
CID 164610648
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-methyl-3-(4-methylphenyl)propyl]urea
CID 164611757
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea
CID 164614645
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea
CID 164617783
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea
CID 164620704
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylethyl)urea
CID 164622190
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]urea
CID 164622886
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea
CID 164624107
1-(4-Benzyl-1,3-thiazol-2-yl)-3-[(4-methoxyoxan-4-yl)methyl]urea
CID 126776941
1-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(4-methoxyoxan-4-yl)methyl]urea
CID 99819299

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (CID 126790172) is 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is COC1(CNC(=O)Nc2nc(C)c(Cc3ccc(C)cc3)s2)CCOCC1.
What is the InChIKey of 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is ADIGHXVJZRCMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-4-6-16(7-5-14)12-17-15(2)22-19(27-17)23-18(24)21-13-20(25-3)8-10-26-11-9-20/h4-7H,8-13H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 389.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 126790172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).