N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide

C15H23N3O2S — CID 124741997

IUPACN-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)n1cnc(C(=O)N[C@H]2CCO[C@]3(CCSC3)C2)c1
InChIInChI=1S/C15H23N3O2S/c1-11(2)18-8-13(16-10-18)14(19)17-12-3-5-20-15(7-12)4-6-21-9-15/h8,10-12H,3-7,9H2,1-2H3,(H,17,19)/t12-,15+/m0/s1
InChIKeyXCPGLJHABUULBH-SWLSCSKDSA-N
MW309.44 g/mol
LogP2.25
Rot. Bonds3

About N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide

N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide (PubChem CID 124741997) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide
PubChem CID124741997
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)n1cnc(C(=O)N[C@H]2CCO[C@]3(CCSC3)C2)c1
InChIInChI=1S/C15H23N3O2S/c1-11(2)18-8-13(16-10-18)14(19)17-12-3-5-20-15(7-12)4-6-21-9-15/h8,10-12H,3-7,9H2,1-2H3,(H,17,19)/t12-,15+/m0/s1
InChIKeyXCPGLJHABUULBH-SWLSCSKDSA-N
XLogP2.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]quinoxaline-6-carboxamide
CID 125140074
1-cyclooctyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234883
1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97235483
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234911
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1H-indole-6-carboxamide
CID 99601505
N-[2-(1-methylimidazol-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79894810
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
1-[(2-methylfuran-3-yl)methyl]-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234923
2-amino-N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 99929661
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butanamide
CID 113349009
1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
CID 75384049

Frequently Asked Questions

What is the IUPAC name of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide (CID 124741997) is N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide is CC(C)n1cnc(C(=O)N[C@H]2CCO[C@]3(CCSC3)C2)c1.
What is the InChIKey of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide?
The InChIKey is XCPGLJHABUULBH-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(2)18-8-13(16-10-18)14(19)17-12-3-5-20-15(7-12)4-6-21-9-15/h8,10-12H,3-7,9H2,1-2H3,(H,17,19)/t12-,15+/m0/s1.
What are the key properties of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide?
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 124741997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).