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

C25H32N2O2S — CID 91908277

IUPAC[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(N(Cc1ccccc1)C1CC1)CCO2
InChIInChI=1S/C25H32N2O2S/c1-19-10-16-30-23(19)24(28)26-13-11-25(12-14-26)17-22(9-15-29-25)27(21-7-8-21)18-20-5-3-2-4-6-20/h2-6,10,16,21-22H,7-9,11-15,17-18H2,1H3
InChIKeyBPBDWLGSUZYQEO-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.87
Rot. Bonds5

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

[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 91908277) 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]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID91908277
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]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(N(Cc1ccccc1)C1CC1)CCO2
InChIInChI=1S/C25H32N2O2S/c1-19-10-16-30-23(19)24(28)26-13-11-25(12-14-26)17-22(9-15-29-25)27(21-7-8-21)18-20-5-3-2-4-6-20/h2-6,10,16,21-22H,7-9,11-15,17-18H2,1H3
InChIKeyBPBDWLGSUZYQEO-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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Frequently Asked Questions

What is the IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone (CID 91908277) is [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC2(CC1)CC(N(Cc1ccccc1)C1CC1)CCO2.
What is the InChIKey of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is BPBDWLGSUZYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-19-10-16-30-23(19)24(28)26-13-11-25(12-14-26)17-22(9-15-29-25)27(21-7-8-21)18-20-5-3-2-4-6-20/h2-6,10,16,21-22H,7-9,11-15,17-18H2,1H3.
What are the key properties of [4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone?
[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91908277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).