2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one

C15H23N3OS2 — CID 43055107

IUPAC2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCCC1Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C15H23N3OS2/c19-12-9-5-2-6-10-13(12)20-15-18-17-14(21-15)16-11-7-3-1-4-8-11/h11,13H,1-10H2,(H,16,17)
InChIKeyPYYWBUNTGTXOLU-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.28
Rot. Bonds4

About 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one (PubChem CID 43055107) has the molecular formula C15H23N3OS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one
PubChem CID43055107
Molecular FormulaC15H23N3OS2
Molecular Weight325.50 g/mol
Exact Mass325.13
IUPAC Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCCC1Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C15H23N3OS2/c19-12-9-5-2-6-10-13(12)20-15-18-17-14(21-15)16-11-7-3-1-4-8-11/h11,13H,1-10H2,(H,16,17)
InChIKeyPYYWBUNTGTXOLU-UHFFFAOYSA-N
XLogP4.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one?
The IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one (CID 43055107) is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one?
The canonical SMILES for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one is O=C1CCCCCC1Sc1nnc(NC2CCCCC2)s1.
What is the InChIKey of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one?
The InChIKey is PYYWBUNTGTXOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS2/c19-12-9-5-2-6-10-13(12)20-15-18-17-14(21-15)16-11-7-3-1-4-8-11/h11,13H,1-10H2,(H,16,17).
What are the key properties of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one?
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one has a molecular weight of 325.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one is sourced from PubChem (CID 43055107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).