9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C19H25N3O3S2 — CID 155873127

IUPAC9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1ccsc1S(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)CCO2
InChIInChI=1S/C19H25N3O3S2/c1-16-5-13-26-18(16)27(23,24)22-9-6-19(7-10-22)15-21(11-12-25-19)14-17-4-2-3-8-20-17/h2-5,8,13H,6-7,9-12,14-15H2,1H3
InChIKeyFICJTMVBCZNCGX-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.51
Rot. Bonds4

About 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 155873127) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID155873127
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1ccsc1S(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)CCO2
InChIInChI=1S/C19H25N3O3S2/c1-16-5-13-26-18(16)27(23,24)22-9-6-19(7-10-22)15-21(11-12-25-19)14-17-4-2-3-8-20-17/h2-5,8,13H,6-7,9-12,14-15H2,1H3
InChIKeyFICJTMVBCZNCGX-UHFFFAOYSA-N
XLogP2.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane with MolForge

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Related Compounds

9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
9-(pyridin-2-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696570
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372242
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492378
9-(cyclopentylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 155879147
4-propylsulfonyl-8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118744464
cyclopent-3-en-1-yl-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450797
8-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131643632
9-[2-(2-methoxyphenyl)ethyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118567758
pyrazin-2-yl-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450788

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 155873127) is 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is Cc1ccsc1S(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)CCO2.
What is the InChIKey of 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is FICJTMVBCZNCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-16-5-13-26-18(16)27(23,24)22-9-6-19(7-10-22)15-21(11-12-25-19)14-17-4-2-3-8-20-17/h2-5,8,13H,6-7,9-12,14-15H2,1H3.
What are the key properties of 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 407.56 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylthiophen-2-yl)sulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 155873127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).