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

C22H27NO3S — CID 91918087

IUPAC(3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(OCc1ccccc1)CCO2
InChIInChI=1S/C22H27NO3S/c1-17-8-14-27-20(17)21(24)23-11-9-22(10-12-23)15-19(7-13-26-22)25-16-18-5-3-2-4-6-18/h2-6,8,14,19H,7,9-13,15-16H2,1H3
InChIKeySOQMWDOUZBOSJF-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.43
Rot. Bonds4

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

(3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (PubChem CID 91918087) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
PubChem CID91918087
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(OCc1ccccc1)CCO2
InChIInChI=1S/C22H27NO3S/c1-17-8-14-27-20(17)21(24)23-11-9-22(10-12-23)15-19(7-13-26-22)25-16-18-5-3-2-4-6-18/h2-6,8,14,19H,7,9-13,15-16H2,1H3
InChIKeySOQMWDOUZBOSJF-UHFFFAOYSA-N
XLogP4.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone
CID 91907726
(2-methoxyphenyl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918090
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-pyridin-4-ylmethanone
CID 91918097
(1,5-dimethylpyrazol-3-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918041
(2,5-difluorophenyl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918073
3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91918100
2-(1H-indol-3-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91918074
(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837829
4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecane
CID 86820394
2-phenyl-1-[(3S,5R)-3-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97394324
1-[(5S,9R)-2-(3-methylthiophene-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124912452
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825876

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (CID 91918087) is (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is Cc1ccsc1C(=O)N1CCC2(CC1)CC(OCc1ccccc1)CCO2.
What is the InChIKey of (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is SOQMWDOUZBOSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-17-8-14-27-20(17)21(24)23-11-9-22(10-12-23)15-19(7-13-26-22)25-16-18-5-3-2-4-6-18/h2-6,8,14,19H,7,9-13,15-16H2,1H3.
What are the key properties of (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
(3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 385.53 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 91918087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).