1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea

C16H22N4O3S2 — CID 118791311

IUPAC1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea
SMILESCc1nc(C(C)N(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c(C)s1
InChIInChI=1S/C16H22N4O3S2/c1-10(15-11(2)24-12(3)17-15)20(4)16(21)18-13-7-6-8-14(9-13)19-25(5,22)23/h6-10,19H,1-5H3,(H,18,21)
InChIKeyCUNQIQVHNLDJQB-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.36
Rot. Bonds5

About 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea

1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea (PubChem CID 118791311) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea
PubChem CID118791311
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea
SMILESCc1nc(C(C)N(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c(C)s1
InChIInChI=1S/C16H22N4O3S2/c1-10(15-11(2)24-12(3)17-15)20(4)16(21)18-13-7-6-8-14(9-13)19-25(5,22)23/h6-10,19H,1-5H3,(H,18,21)
InChIKeyCUNQIQVHNLDJQB-UHFFFAOYSA-N
XLogP3.36
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
CID 95728194
1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(1-methylpyrazol-4-yl)urea
CID 118780443
1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
CID 126438998
1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(4-ethoxy-2-fluorophenyl)-1-methylurea
CID 97456882
3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 43725374
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CID 61274883
1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 24677665
N-(2,3-dihydro-1H-inden-5-yl)-3-[[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanamide
CID 124750744
1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 126427621
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 43100230
4-[3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]propanoylamino]benzamide
CID 124758919

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea?
The IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea (CID 118791311) is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea is Cc1nc(C(C)N(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c(C)s1.
What is the InChIKey of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea?
The InChIKey is CUNQIQVHNLDJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-10(15-11(2)24-12(3)17-15)20(4)16(21)18-13-7-6-8-14(9-13)19-25(5,22)23/h6-10,19H,1-5H3,(H,18,21).
What are the key properties of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea?
1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea has a molecular weight of 382.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea is sourced from PubChem (CID 118791311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).