N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide

C18H28N4O4S — CID 167805812

IUPACN-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
SMILESCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)CC(C)c1cnn(C)c1)CCO2
InChIInChI=1S/C18H28N4O4S/c1-14(16-11-19-21(3)12-16)10-17(24)22-6-7-26-18(13-22)4-8-27(25,9-5-18)20-15(2)23/h11-12,14H,4-10,13H2,1-3H3
InChIKeyIZTMHDPMRSXQKO-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.32
Rot. Bonds3

About N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide

N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide (PubChem CID 167805812) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide.

Molecular Properties

Compound NameN-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
PubChem CID167805812
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
SMILESCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)CC(C)c1cnn(C)c1)CCO2
InChIInChI=1S/C18H28N4O4S/c1-14(16-11-19-21(3)12-16)10-17(24)22-6-7-26-18(13-22)4-8-27(25,9-5-18)20-15(2)23/h11-12,14H,4-10,13H2,1-3H3
InChIKeyIZTMHDPMRSXQKO-UHFFFAOYSA-N
XLogP1.32
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The IUPAC name of N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide (CID 167805812) is N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide.
What is the SMILES notation for N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The canonical SMILES for N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-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)CC(C)c1cnn(C)c1)CCO2.
What is the InChIKey of N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
The InChIKey is IZTMHDPMRSXQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-14(16-11-19-21(3)12-16)10-17(24)22-6-7-26-18(13-22)4-8-27(25,9-5-18)20-15(2)23/h11-12,14H,4-10,13H2,1-3H3.
What are the key properties of N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide?
N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide has a molecular weight of 396.51 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide is sourced from PubChem (CID 167805812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).