N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine

C19H32N2O2S — CID 98814893

IUPACN-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine
SMILESCc1ccc(CN2CCOC[C@]3(CC[C@@H](CN(C)C(C)C)O3)C2)s1
InChIInChI=1S/C19H32N2O2S/c1-15(2)20(4)11-17-7-8-19(23-17)13-21(9-10-22-14-19)12-18-6-5-16(3)24-18/h5-6,15,17H,7-14H2,1-4H3/t17-,19-/m0/s1
InChIKeyPXUDWTQXAAJOPA-HKUYNNGSSA-N
MW352.54 g/mol
LogP3.15
Rot. Bonds5

About N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine

N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine (PubChem CID 98814893) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine
PubChem CID98814893
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC NameN-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine
SMILESCc1ccc(CN2CCOC[C@]3(CC[C@@H](CN(C)C(C)C)O3)C2)s1
InChIInChI=1S/C19H32N2O2S/c1-15(2)20(4)11-17-7-8-19(23-17)13-21(9-10-22-14-19)12-18-6-5-16(3)24-18/h5-6,15,17H,7-14H2,1-4H3/t17-,19-/m0/s1
InChIKeyPXUDWTQXAAJOPA-HKUYNNGSSA-N
XLogP3.15
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5R)-7-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375481
N-methyl-N-[[(2R,5R)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine
CID 124520064
N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 98814650
N,N-dimethyl-1-[(2R,5R)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 97375448
1-[7-(furan-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N,N-dimethylmethanamine
CID 131660008
N,N-dimethyl-1-[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 131644529
(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495057
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
N-methyl-N-[[(3R,5R)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 98814668
7-[(4-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131648191
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645999

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine?
The IUPAC name of N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine (CID 98814893) is N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine is Cc1ccc(CN2CCOC[C@]3(CC[C@@H](CN(C)C(C)C)O3)C2)s1.
What is the InChIKey of N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine?
The InChIKey is PXUDWTQXAAJOPA-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H32N2O2S/c1-15(2)20(4)11-17-7-8-19(23-17)13-21(9-10-22-14-19)12-18-6-5-16(3)24-18/h5-6,15,17H,7-14H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine?
N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine has a molecular weight of 352.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(2S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 98814893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).