(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

C18H29N3OS — CID 97372125

IUPAC(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESCN1CCN([C@@H]2COC3(CCN(Cc4cccs4)CC3)C2)CC1
InChIInChI=1S/C18H29N3OS/c1-19-8-10-21(11-9-19)16-13-18(22-15-16)4-6-20(7-5-18)14-17-3-2-12-23-17/h2-3,12,16H,4-11,13-15H2,1H3/t16-/m0/s1
InChIKeyONPNBMVRPWPYMW-INIZCTEOSA-N
MW335.52 g/mol
LogP2.12
Rot. Bonds3

About (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97372125) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID97372125
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESCN1CCN([C@@H]2COC3(CCN(Cc4cccs4)CC3)C2)CC1
InChIInChI=1S/C18H29N3OS/c1-19-8-10-21(11-9-19)16-13-18(22-15-16)4-6-20(7-5-18)14-17-3-2-12-23-17/h2-3,12,16H,4-11,13-15H2,1H3/t16-/m0/s1
InChIKeyONPNBMVRPWPYMW-INIZCTEOSA-N
XLogP2.12
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-propan-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97371261
(3R)-3-(4-methylpiperazin-1-yl)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372136
3-(4-methylpiperazin-1-yl)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decane
CID 134078972
3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 134074005
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371337
3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane
CID 131641802
N,N-dimethyl-2-[[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663033
(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97450591
(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004
(3R)-8-(furan-2-ylmethyl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371301
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
CID 97485941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (CID 97372125) is (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is CN1CCN([C@@H]2COC3(CCN(Cc4cccs4)CC3)C2)CC1.
What is the InChIKey of (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is ONPNBMVRPWPYMW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-19-8-10-21(11-9-19)16-13-18(22-15-16)4-6-20(7-5-18)14-17-3-2-12-23-17/h2-3,12,16H,4-11,13-15H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 335.52 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97372125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).