(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane

C19H31N3OS — CID 97485941

IUPAC(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
SMILESCN1CCN(C[C@@H]2CCC[C@]3(CCN(Cc4cccs4)C3)O2)CC1
InChIInChI=1S/C19H31N3OS/c1-20-9-11-21(12-10-20)14-17-4-2-6-19(23-17)7-8-22(16-19)15-18-5-3-13-24-18/h3,5,13,17H,2,4,6-12,14-16H2,1H3/t17-,19+/m0/s1
InChIKeyRRBDUIABYFMICP-PKOBYXMFSA-N
MW349.54 g/mol
LogP2.51
Rot. Bonds4

About (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane

(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane (PubChem CID 97485941) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
PubChem CID97485941
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
SMILESCN1CCN(C[C@@H]2CCC[C@]3(CCN(Cc4cccs4)C3)O2)CC1
InChIInChI=1S/C19H31N3OS/c1-20-9-11-21(12-10-20)14-17-4-2-6-19(23-17)7-8-22(16-19)15-18-5-3-13-24-18/h3,5,13,17H,2,4,6-12,14-16H2,1H3/t17-,19+/m0/s1
InChIKeyRRBDUIABYFMICP-PKOBYXMFSA-N
XLogP2.51
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155830178
(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
CID 124811490
3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
CID 156602763
(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372125
1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965675
(5R,7R)-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
CID 97485429
(5R,7S)-2-[(3,4-difluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
CID 155876672
(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
N,N-dimethyl-1-[(5S,7S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methanamine
CID 124806191
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97474642

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane?
The IUPAC name of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane (CID 97485941) is (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane is CN1CCN(C[C@@H]2CCC[C@]3(CCN(Cc4cccs4)C3)O2)CC1.
What is the InChIKey of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane?
The InChIKey is RRBDUIABYFMICP-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-20-9-11-21(12-10-20)14-17-4-2-6-19(23-17)7-8-22(16-19)15-18-5-3-13-24-18/h3,5,13,17H,2,4,6-12,14-16H2,1H3/t17-,19+/m0/s1.
What are the key properties of (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane?
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane has a molecular weight of 349.54 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 97485941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).