N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide

C17H22N4O2S3 — CID 86880279

IUPACN-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide
SMILESO=C(CCNC(=O)C1CCCCC1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C17H22N4O2S3/c22-14(8-9-18-15(23)12-5-2-1-3-6-12)19-16-20-21-17(26-16)25-11-13-7-4-10-24-13/h4,7,10,12H,1-3,5-6,8-9,11H2,(H,18,23)(H,19,20,22)
InChIKeyOUPRWLKRXLJPRK-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.92
Rot. Bonds8

About N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide

N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide (PubChem CID 86880279) has the molecular formula C17H22N4O2S3 and a molecular weight of 410.59 g/mol. Its IUPAC name is N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide
PubChem CID86880279
Molecular FormulaC17H22N4O2S3
Molecular Weight410.59 g/mol
Exact Mass410.09
IUPAC NameN-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide
SMILESO=C(CCNC(=O)C1CCCCC1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C17H22N4O2S3/c22-14(8-9-18-15(23)12-5-2-1-3-6-12)19-16-20-21-17(26-16)25-11-13-7-4-10-24-13/h4,7,10,12H,1-3,5-6,8-9,11H2,(H,18,23)(H,19,20,22)
InChIKeyOUPRWLKRXLJPRK-UHFFFAOYSA-N
XLogP3.92
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide (CID 86880279) is N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide is O=C(CCNC(=O)C1CCCCC1)Nc1nnc(SCc2cccs2)s1.
What is the InChIKey of N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide?
The InChIKey is OUPRWLKRXLJPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S3/c22-14(8-9-18-15(23)12-5-2-1-3-6-12)19-16-20-21-17(26-16)25-11-13-7-4-10-24-13/h4,7,10,12H,1-3,5-6,8-9,11H2,(H,18,23)(H,19,20,22).
What are the key properties of N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide?
N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide has a molecular weight of 410.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 86880279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).