3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea

C15H18N6OS — CID 125170836

IUPAC3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
SMILESCc1nc([C@@H](C)N(C)C(=O)Nc2cccc3n[nH]nc23)c(C)s1
InChIInChI=1S/C15H18N6OS/c1-8(13-9(2)23-10(3)16-13)21(4)15(22)17-11-6-5-7-12-14(11)19-20-18-12/h5-8H,1-4H3,(H,17,22)(H,18,19,20)/t8-/m1/s1
InChIKeyZROUCOXMSUHGOO-MRVPVSSYSA-N
MW330.42 g/mol
LogP3.26
Rot. Bonds3

About 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea

3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea (PubChem CID 125170836) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
PubChem CID125170836
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
SMILESCc1nc([C@@H](C)N(C)C(=O)Nc2cccc3n[nH]nc23)c(C)s1
InChIInChI=1S/C15H18N6OS/c1-8(13-9(2)23-10(3)16-13)21(4)15(22)17-11-6-5-7-12-14(11)19-20-18-12/h5-8H,1-4H3,(H,17,22)(H,18,19,20)/t8-/m1/s1
InChIKeyZROUCOXMSUHGOO-MRVPVSSYSA-N
XLogP3.26
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea
CID 118791311
1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(4-ethoxy-2-fluorophenyl)-1-methylurea
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1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 126433011
1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 126427621
1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(1-methylpyrazol-4-yl)urea
CID 118780443
3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
CID 95728194
3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 118776989
N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-8-fluoro-N-methylquinoline-2-carboxamide
CID 97118670
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-8-fluoro-N-methylquinoline-2-carboxamide
CID 70722846
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
CID 124750849
2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-N,N-dimethylbenzamide
CID 43738248

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea (CID 125170836) is 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea is Cc1nc([C@@H](C)N(C)C(=O)Nc2cccc3n[nH]nc23)c(C)s1.
What is the InChIKey of 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
The InChIKey is ZROUCOXMSUHGOO-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-8(13-9(2)23-10(3)16-13)21(4)15(22)17-11-6-5-7-12-14(11)19-20-18-12/h5-8H,1-4H3,(H,17,22)(H,18,19,20)/t8-/m1/s1.
What are the key properties of 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea has a molecular weight of 330.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea is sourced from PubChem (CID 125170836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).