[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone

C25H31FN2O2S — CID 91908291

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H31FN2O2S/c1-18-9-15-31-23(18)24(29)27-12-10-25(11-13-27)16-22(8-14-30-25)28(21-6-7-21)17-19-2-4-20(26)5-3-19/h2-5,9,15,21-22H,6-8,10-14,16-17H2,1H3
InChIKeyCZZMJUZNIQNWSV-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.01
Rot. Bonds5

About [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 91908291) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID91908291
Molecular FormulaC25H31FN2O2S
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H31FN2O2S/c1-18-9-15-31-23(18)24(29)27-12-10-25(11-13-27)16-22(8-14-30-25)28(21-6-7-21)17-19-2-4-20(26)5-3-19/h2-5,9,15,21-22H,6-8,10-14,16-17H2,1H3
InChIKeyCZZMJUZNIQNWSV-UHFFFAOYSA-N
XLogP5.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
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-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 97372283
(4-Fluorophenyl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl-methanone
CID 134817055
[4-[Benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
CID 91908277
N-Benzyl-N-cyclopropyl-9-(5-methylthiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91908292

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone (CID 91908291) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)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]-(3-methylthiophen-2-yl)methanone?
The InChIKey is CZZMJUZNIQNWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c1-18-9-15-31-23(18)24(29)27-12-10-25(11-13-27)16-22(8-14-30-25)28(21-6-7-21)17-19-2-4-20(26)5-3-19/h2-5,9,15,21-22H,6-8,10-14,16-17H2,1H3.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 442.60 g/mol, XLogP of 5.01, 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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91908291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).