[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone

C25H32N2O2S — CID 91908292

IUPAC[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)s1
InChIInChI=1S/C25H32N2O2S/c1-19-7-10-23(30-19)24(28)26-14-12-25(13-15-26)17-22(11-16-29-25)27(21-8-9-21)18-20-5-3-2-4-6-20/h2-7,10,21-22H,8-9,11-18H2,1H3
InChIKeyHVOLXMXRZXRMDE-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.87
Rot. Bonds5

About [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone

[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 91908292) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID91908292
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)s1
InChIInChI=1S/C25H32N2O2S/c1-19-7-10-23(30-19)24(28)26-14-12-25(13-15-26)17-22(11-16-29-25)27(21-8-9-21)18-20-5-3-2-4-6-20/h2-7,10,21-22H,8-9,11-18H2,1H3
InChIKeyHVOLXMXRZXRMDE-UHFFFAOYSA-N
XLogP4.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinamine
CID 24819399
N-Cyclopropyl-N-[(4-fluorophenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91908291
N-Cyclopropyl-N-[(4-fluorophenyl)methyl]-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919155
4-[(4-Fluorophenyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 124053245
(3R*,4R*)-1-[(5-isopropyl-3-thienyl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72854489
2-fluoro-N-(tetrahydro-2H-pyran-4-yl)-N-(2-(thiophen-2-yl)ethyl)benzamide
CID 76147262
N-Cyclopropyl-N-[(4-fluorophenyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91908288
1-(4-{Cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)-2-(thiophen-3-YL)ethan-1-one
CID 91919153
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-2-(2-thienyl)-1-ethanone
CID 91919158
Phenyl(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 96448817
Phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 97372283
p-Tolyl(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 134817050

Frequently Asked Questions

What is the IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone (CID 91908292) is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCC3(CC2)CC(N(Cc2ccccc2)C2CC2)CCO3)s1.
What is the InChIKey of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is HVOLXMXRZXRMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-19-7-10-23(30-19)24(28)26-14-12-25(13-15-26)17-22(11-16-29-25)27(21-8-9-21)18-20-5-3-2-4-6-20/h2-7,10,21-22H,8-9,11-18H2,1H3.
What are the key properties of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone?
[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 424.61 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91908292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).