cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate

C22H32N6O4S3 — CID 90163136

IUPACcyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESO=C(Nc1nnc(CCSCCc2nnc(NC(=O)OC3CCCCC3)s2)s1)OC1CCCCC1
InChIInChI=1S/C22H32N6O4S3/c29-21(31-15-7-3-1-4-8-15)23-19-27-25-17(34-19)11-13-33-14-12-18-26-28-20(35-18)24-22(30)32-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,23,27,29)(H,24,28,30)
InChIKeyLPTJKSPISXIQCW-UHFFFAOYSA-N
MW540.74 g/mol
LogP5.67
Rot. Bonds10

About cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate

cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 90163136) has the molecular formula C22H32N6O4S3 and a molecular weight of 540.74 g/mol. Its IUPAC name is cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID90163136
Molecular FormulaC22H32N6O4S3
Molecular Weight540.74 g/mol
Exact Mass540.16
IUPAC Namecyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESO=C(Nc1nnc(CCSCCc2nnc(NC(=O)OC3CCCCC3)s2)s1)OC1CCCCC1
InChIInChI=1S/C22H32N6O4S3/c29-21(31-15-7-3-1-4-8-15)23-19-27-25-17(34-19)11-13-33-14-12-18-26-28-20(35-18)24-22(30)32-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,23,27,29)(H,24,28,30)
InChIKeyLPTJKSPISXIQCW-UHFFFAOYSA-N
XLogP5.67
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 90163136) is cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate is O=C(Nc1nnc(CCSCCc2nnc(NC(=O)OC3CCCCC3)s2)s1)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is LPTJKSPISXIQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4S3/c29-21(31-15-7-3-1-4-8-15)23-19-27-25-17(34-19)11-13-33-14-12-18-26-28-20(35-18)24-22(30)32-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,23,27,29)(H,24,28,30).
What are the key properties of cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?
cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 540.74 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 90163136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).