N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide

C19H27N7O4S — CID 167824417

IUPACN-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide
SMILESCCn1ccc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)c2cnnn2C)CCO3)n1
InChIInChI=1S/C19H27N7O4S/c1-3-26-8-4-15(22-26)17(27)23-31(29)10-6-19(7-11-31)12-14(5-9-30-19)21-18(28)16-13-20-24-25(16)2/h4,8,13-14H,3,5-7,9-12H2,1-2H3,(H,21,28)
InChIKeyPKRWIPWYGBMXSF-UHFFFAOYSA-N
MW449.54 g/mol
LogP0.78
Rot. Bonds4

About N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide

N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide (PubChem CID 167824417) has the molecular formula C19H27N7O4S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide
PubChem CID167824417
Molecular FormulaC19H27N7O4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC NameN-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide
SMILESCCn1ccc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)c2cnnn2C)CCO3)n1
InChIInChI=1S/C19H27N7O4S/c1-3-26-8-4-15(22-26)17(27)23-31(29)10-6-19(7-11-31)12-14(5-9-30-19)21-18(28)16-13-20-24-25(16)2/h4,8,13-14H,3,5-7,9-12H2,1-2H3,(H,21,28)
InChIKeyPKRWIPWYGBMXSF-UHFFFAOYSA-N
XLogP0.78
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide
CID 166433707
2-ethyl-N-[9-(2-methylcyclopentene-1-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-1,3-oxazole-4-carboxamide
CID 167749204
N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 91912186
N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
CID 167785987
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-ethyl-2-oxopyridine-4-carboxamide
CID 70780439
N-[1-[(3R)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-1-ethylpyrazole-3-carboxamide
CID 129357405
2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide
CID 97258884
1-ethyl-N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)pyrazole-3-carboxamide
CID 138002257
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-hydroxy-4-(tetrazol-1-yl)benzamide
CID 77094231
N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-methylquinoline-4-carboxamide
CID 99780999
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 70756202
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide
CID 124741997

Frequently Asked Questions

What is the IUPAC name of N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide (CID 167824417) is N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide is CCn1ccc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)c2cnnn2C)CCO3)n1.
What is the InChIKey of N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide?
The InChIKey is PKRWIPWYGBMXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4S/c1-3-26-8-4-15(22-26)17(27)23-31(29)10-6-19(7-11-31)12-14(5-9-30-19)21-18(28)16-13-20-24-25(16)2/h4,8,13-14H,3,5-7,9-12H2,1-2H3,(H,21,28).
What are the key properties of N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide?
N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 167824417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).