3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one

C21H31N3O3S — CID 163314518

IUPAC3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)c2cc3c(s2)CCOC32CCNCC2)C(C)C1=O
InChIInChI=1S/C21H31N3O3S/c1-14(2)13-23-9-10-24(15(3)19(23)25)20(26)18-12-16-17(28-18)4-11-27-21(16)5-7-22-8-6-21/h12,14-15,22H,4-11,13H2,1-3H3
InChIKeyOEMLAGWNLOBVMX-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one

3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one (PubChem CID 163314518) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one
PubChem CID163314518
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)c2cc3c(s2)CCOC32CCNCC2)C(C)C1=O
InChIInChI=1S/C21H31N3O3S/c1-14(2)13-23-9-10-24(15(3)19(23)25)20(26)18-12-16-17(28-18)4-11-27-21(16)5-7-22-8-6-21/h12,14-15,22H,4-11,13H2,1-3H3
InChIKeyOEMLAGWNLOBVMX-UHFFFAOYSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
CID 163308963
[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
CID 163311432
(4-morpholin-4-ylpiperidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
CID 163316752
2-propyl-7-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641219
3-methyl-1-(2-methylpropyl)-4-(2H-triazole-4-carbonyl)piperazin-2-one
CID 139009969
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162638620
4-[4-(hydroxymethyl)pyridine-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
CID 91784309
methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate
CID 163319050
4-(5-chloro-2-hydroxybenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
CID 70718977
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
CID 70747862
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 163314995
3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one
CID 70710666

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one (CID 163314518) is 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one is CC(C)CN1CCN(C(=O)c2cc3c(s2)CCOC32CCNCC2)C(C)C1=O.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one?
The InChIKey is OEMLAGWNLOBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-14(2)13-23-9-10-24(15(3)19(23)25)20(26)18-12-16-17(28-18)4-11-27-21(16)5-7-22-8-6-21/h12,14-15,22H,4-11,13H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one?
3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one has a molecular weight of 405.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 163314518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).