[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone

C24H29FN2O2S — CID 91908288

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H29FN2O2S/c25-19-5-3-18(4-6-19)17-27(20-7-8-20)21-9-14-29-24(16-21)10-12-26(13-11-24)23(28)22-2-1-15-30-22/h1-6,15,20-21H,7-14,16-17H2
InChIKeyOXYYSXJXIPSIOB-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.71
Rot. Bonds5

About [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone (PubChem CID 91908288) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
PubChem CID91908288
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H29FN2O2S/c25-19-5-3-18(4-6-19)17-27(20-7-8-20)21-9-14-29-24(16-21)10-12-26(13-11-24)23(28)22-2-1-15-30-22/h1-6,15,20-21H,7-14,16-17H2
InChIKeyOXYYSXJXIPSIOB-UHFFFAOYSA-N
XLogP4.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 168273424
(1-(4-fluorophenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl)(thiophen-2-yl)methanone
CID 3945398
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
(2,4-Difluorophenyl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 134817056
N-cyclopentyl-4-fluoro-N-[[4-(thiophene-2-carbonyl)morpholin-2-yl]methyl]benzamide
CID 46059752
1-(3-Phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 71993259
N-(tetrahydro-2H-pyran-4-yl)-N-(2-(thiophen-2-yl)ethyl)-3-(trifluoromethyl)benzamide
CID 73167827
2-fluoro-N-(tetrahydro-2H-pyran-4-yl)-N-(2-(thiophen-2-yl)ethyl)benzamide
CID 76147262
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

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone (CID 91908288) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The InChIKey is OXYYSXJXIPSIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c25-19-5-3-18(4-6-19)17-27(20-7-8-20)21-9-14-29-24(16-21)10-12-26(13-11-24)23(28)22-2-1-15-30-22/h1-6,15,20-21H,7-14,16-17H2.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone has a molecular weight of 428.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 91908288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).