N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

C12H18N4O3S2 — CID 167773237

IUPACN-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCOc1nnc(NC(=O)N2CCSC3(CCOCC3)C2)s1
InChIInChI=1S/C12H18N4O3S2/c1-18-11-15-14-9(21-11)13-10(17)16-4-7-20-12(8-16)2-5-19-6-3-12/h2-8H2,1H3,(H,13,14,17)
InChIKeyKVOMXFMLEZFADJ-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.68
Rot. Bonds2

About N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 167773237) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID167773237
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC NameN-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCOc1nnc(NC(=O)N2CCSC3(CCOCC3)C2)s1
InChIInChI=1S/C12H18N4O3S2/c1-18-11-15-14-9(21-11)13-10(17)16-4-7-20-12(8-16)2-5-19-6-3-12/h2-8H2,1H3,(H,13,14,17)
InChIKeyKVOMXFMLEZFADJ-UHFFFAOYSA-N
XLogP1.68
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (CID 167773237) is N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is COc1nnc(NC(=O)N2CCSC3(CCOCC3)C2)s1.
What is the InChIKey of N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is KVOMXFMLEZFADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-18-11-15-14-9(21-11)13-10(17)16-4-7-20-12(8-16)2-5-19-6-3-12/h2-8H2,1H3,(H,13,14,17).
What are the key properties of N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 330.44 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3,4-thiadiazol-2-yl)-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 167773237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).