1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea

C25H38N6O2S — CID 167186797

IUPAC1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea
SMILESCOC1(C)CC(c2cccc(NC(=O)NCC(C)N3CCC(S)[C@H](C)C3)c2)(c2nncn2C)C1
InChIInChI=1S/C25H38N6O2S/c1-17-13-31(10-9-21(17)34)18(2)12-26-23(32)28-20-8-6-7-19(11-20)25(14-24(3,15-25)33-5)22-29-27-16-30(22)4/h6-8,11,16-18,21,34H,9-10,12-15H2,1-5H3,(H2,26,28,32)/t17-,18?,21?,24?,25?/m1/s1
InChIKeyHBKOHBCEOQHGTQ-TZIQETEASA-N
MW486.69 g/mol
LogP3.45
Rot. Bonds7

About 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea

1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea (PubChem CID 167186797) has the molecular formula C25H38N6O2S and a molecular weight of 486.69 g/mol. Its IUPAC name is 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea
PubChem CID167186797
Molecular FormulaC25H38N6O2S
Molecular Weight486.69 g/mol
Exact Mass486.28
IUPAC Name1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea
SMILESCOC1(C)CC(c2cccc(NC(=O)NCC(C)N3CCC(S)[C@H](C)C3)c2)(c2nncn2C)C1
InChIInChI=1S/C25H38N6O2S/c1-17-13-31(10-9-21(17)34)18(2)12-26-23(32)28-20-8-6-7-19(11-20)25(14-24(3,15-25)33-5)22-29-27-16-30(22)4/h6-8,11,16-18,21,34H,9-10,12-15H2,1-5H3,(H2,26,28,32)/t17-,18?,21?,24?,25?/m1/s1
InChIKeyHBKOHBCEOQHGTQ-TZIQETEASA-N
XLogP3.45
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea?
The IUPAC name of 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea (CID 167186797) is 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea?
The canonical SMILES for 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea is COC1(C)CC(c2cccc(NC(=O)NCC(C)N3CCC(S)[C@H](C)C3)c2)(c2nncn2C)C1.
What is the InChIKey of 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea?
The InChIKey is HBKOHBCEOQHGTQ-TZIQETEASA-N. The full InChI is InChI=1S/C25H38N6O2S/c1-17-13-31(10-9-21(17)34)18(2)12-26-23(32)28-20-8-6-7-19(11-20)25(14-24(3,15-25)33-5)22-29-27-16-30(22)4/h6-8,11,16-18,21,34H,9-10,12-15H2,1-5H3,(H2,26,28,32)/t17-,18?,21?,24?,25?/m1/s1.
What are the key properties of 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea?
1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea has a molecular weight of 486.69 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methoxy-3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[2-[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]propyl]urea is sourced from PubChem (CID 167186797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).