N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide

C17H22N4O4S — CID 167746828

IUPACN-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
SMILESCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc(C#N)n1C)CCO2
InChIInChI=1S/C17H22N4O4S/c1-13(22)19-26(24)9-5-17(6-10-26)12-21(7-8-25-17)16(23)15-4-3-14(11-18)20(15)2/h3-4H,5-10,12H2,1-2H3
InChIKeyKZRAZADDXFLBDY-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.92
Rot. Bonds1

About N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide

N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide (PubChem CID 167746828) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
PubChem CID167746828
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
SMILESCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc(C#N)n1C)CCO2
InChIInChI=1S/C17H22N4O4S/c1-13(22)19-26(24)9-5-17(6-10-26)12-21(7-8-25-17)16(23)15-4-3-14(11-18)20(15)2/h3-4H,5-10,12H2,1-2H3
InChIKeyKZRAZADDXFLBDY-UHFFFAOYSA-N
XLogP0.92
TPSA104.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The IUPAC name of N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide (CID 167746828) is N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide.
What is the SMILES notation for N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The canonical SMILES for N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide is CC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc(C#N)n1C)CCO2.
What is the InChIKey of N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The InChIKey is KZRAZADDXFLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-13(22)19-26(24)9-5-17(6-10-26)12-21(7-8-25-17)16(23)15-4-3-14(11-18)20(15)2/h3-4H,5-10,12H2,1-2H3.
What are the key properties of N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide has a molecular weight of 378.45 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide is sourced from PubChem (CID 167746828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).