(5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

C19H30N2O2S — CID 97477164

IUPAC(5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCc1csc(CN2CCC3(CCOC[C@H]3COCC3CC3)CC2)n1
InChIInChI=1S/C19H30N2O2S/c1-15-14-24-18(20-15)10-21-7-4-19(5-8-21)6-9-22-12-17(19)13-23-11-16-2-3-16/h14,16-17H,2-13H2,1H3/t17-/m0/s1
InChIKeyZXZAXYYBZZIZJP-KRWDZBQOSA-N
MW350.53 g/mol
LogP3.50
Rot. Bonds6

About (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

(5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 97477164) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID97477164
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name(5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCc1csc(CN2CCC3(CCOC[C@H]3COCC3CC3)CC2)n1
InChIInChI=1S/C19H30N2O2S/c1-15-14-24-18(20-15)10-21-7-4-19(5-8-21)6-9-22-12-17(19)13-23-11-16-2-3-16/h14,16-17H,2-13H2,1H3/t17-/m0/s1
InChIKeyZXZAXYYBZZIZJP-KRWDZBQOSA-N
XLogP3.50
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418617
5-(ethoxymethyl)-9-(quinolin-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 131663178
[5-(cyclopropylmethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methyl-3-pyridinyl)methanone
CID 131660406
(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97419713
[(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-morpholin-4-ylmethanone
CID 98895050
(5S)-5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97475433
(5S)-5-(methoxymethyl)-9-[(5-methylfuran-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418481
(2S)-N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129473677
5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155847593
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 131663586
1-cyclopropyl-N-methyl-N-[[(2S)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]methyl]methanamine
CID 129343555
(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97476073

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane (CID 97477164) is (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane is Cc1csc(CN2CCC3(CCOC[C@H]3COCC3CC3)CC2)n1.
What is the InChIKey of (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is ZXZAXYYBZZIZJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-15-14-24-18(20-15)10-21-7-4-19(5-8-21)6-9-22-12-17(19)13-23-11-16-2-3-16/h14,16-17H,2-13H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
(5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 350.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 97477164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).