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

C18H21N5OS2 — CID 135957965

IUPAC2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nnc(NC2CCCCC2)s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H21N5OS2/c1-11(15-20-14-10-6-5-9-13(14)16(24)21-15)25-18-23-22-17(26-18)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,22)(H,20,21,24)
InChIKeyDHKGDLDINZVZOQ-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.37
Rot. Bonds5

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

2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135957965) has the molecular formula C18H21N5OS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135957965
Molecular FormulaC18H21N5OS2
Molecular Weight387.53 g/mol
Exact Mass387.12
IUPAC Name2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nnc(NC2CCCCC2)s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H21N5OS2/c1-11(15-20-14-10-6-5-9-13(14)16(24)21-15)25-18-23-22-17(26-18)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,22)(H,20,21,24)
InChIKeyDHKGDLDINZVZOQ-UHFFFAOYSA-N
XLogP4.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135957965) is 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is CC(Sc1nnc(NC2CCCCC2)s1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is DHKGDLDINZVZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS2/c1-11(15-20-14-10-6-5-9-13(14)16(24)21-15)25-18-23-22-17(26-18)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,22)(H,20,21,24).
What are the key properties of 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 387.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135957965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).