1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea

C18H22N6OS — CID 126449745

IUPAC1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCc1nc([C@H](C)NC(=O)Nc2cccc(-c3nncn3C)c2C)c(C)s1
InChIInChI=1S/C18H22N6OS/c1-10-14(17-23-19-9-24(17)5)7-6-8-15(10)22-18(25)20-11(2)16-12(3)26-13(4)21-16/h6-9,11H,1-5H3,(H2,20,22,25)/t11-/m0/s1
InChIKeyQUFBDBUGDLHRGQ-NSHDSACASA-N
MW370.48 g/mol
LogP3.75
Rot. Bonds4

About 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea

1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 126449745) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID126449745
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCc1nc([C@H](C)NC(=O)Nc2cccc(-c3nncn3C)c2C)c(C)s1
InChIInChI=1S/C18H22N6OS/c1-10-14(17-23-19-9-24(17)5)7-6-8-15(10)22-18(25)20-11(2)16-12(3)26-13(4)21-16/h6-9,11H,1-5H3,(H2,20,22,25)/t11-/m0/s1
InChIKeyQUFBDBUGDLHRGQ-NSHDSACASA-N
XLogP3.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 126449744
1-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 97443682
1-[(1S)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 97443683
1-[1-(1-methylimidazol-2-yl)butyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 118785617
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 91784680
1-[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 125164091
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014344
N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxolane-3-carboxamide
CID 131943131
2-(3-fluorophenyl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 131944894
N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 125165596
N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 154912762
4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea (CID 126449745) is 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea is Cc1nc([C@H](C)NC(=O)Nc2cccc(-c3nncn3C)c2C)c(C)s1.
What is the InChIKey of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is QUFBDBUGDLHRGQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N6OS/c1-10-14(17-23-19-9-24(17)5)7-6-8-15(10)22-18(25)20-11(2)16-12(3)26-13(4)21-16/h6-9,11H,1-5H3,(H2,20,22,25)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 370.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 126449745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).