1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea

C15H23N7OS — CID 95315400

IUPAC1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea
SMILESC[C@H](NC(=O)Nc1nnc(C2CCCCC2)s1)[C@@H](C)n1cncn1
InChIInChI=1S/C15H23N7OS/c1-10(11(2)22-9-16-8-17-22)18-14(23)19-15-21-20-13(24-15)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,18,19,21,23)/t10-,11+/m0/s1
InChIKeyAMYVZRJCGSAHIX-WDEREUQCSA-N
MW349.46 g/mol
LogP2.95
Rot. Bonds5

About 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea

1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea (PubChem CID 95315400) has the molecular formula C15H23N7OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea
PubChem CID95315400
Molecular FormulaC15H23N7OS
Molecular Weight349.46 g/mol
Exact Mass349.17
IUPAC Name1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea
SMILESC[C@H](NC(=O)Nc1nnc(C2CCCCC2)s1)[C@@H](C)n1cncn1
InChIInChI=1S/C15H23N7OS/c1-10(11(2)22-9-16-8-17-22)18-14(23)19-15-21-20-13(24-15)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,18,19,21,23)/t10-,11+/m0/s1
InChIKeyAMYVZRJCGSAHIX-WDEREUQCSA-N
XLogP2.95
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea?
The IUPAC name of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea (CID 95315400) is 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea?
The canonical SMILES for 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea is C[C@H](NC(=O)Nc1nnc(C2CCCCC2)s1)[C@@H](C)n1cncn1.
What is the InChIKey of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea?
The InChIKey is AMYVZRJCGSAHIX-WDEREUQCSA-N. The full InChI is InChI=1S/C15H23N7OS/c1-10(11(2)22-9-16-8-17-22)18-14(23)19-15-21-20-13(24-15)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,18,19,21,23)/t10-,11+/m0/s1.
What are the key properties of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea?
1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea has a molecular weight of 349.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2S,3R)-3-(1,2,4-triazol-1-yl)butan-2-yl]urea is sourced from PubChem (CID 95315400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).