(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane

C18H29N3O2S — CID 97384861

IUPAC(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCc1nc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-15-19-16(11-24-15)10-20-6-9-23-14-18(12-20)4-5-21(13-18)17-2-7-22-8-3-17/h11,17H,2-10,12-14H2,1H3/t18-/m0/s1
InChIKeyURMXGJDCRLPKOA-SFHVURJKSA-N
MW351.52 g/mol
LogP2.15
Rot. Bonds3

About (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97384861) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97384861
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCc1nc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-15-19-16(11-24-15)10-20-6-9-23-14-18(12-20)4-5-21(13-18)17-2-7-22-8-3-17/h11,17H,2-10,12-14H2,1H3/t18-/m0/s1
InChIKeyURMXGJDCRLPKOA-SFHVURJKSA-N
XLogP2.15
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5aS,8aS)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97423109
4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 118745719
9-[(2-Propyl-1,3-thiazol-4-yl)methyl]-6-oxa-9-azaspiro[3.6]decane
CID 86771402
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833019
2-(2-Methoxyethyl)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155844500
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155849274
2-Methyl-4-[[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole
CID 97472537
(4aS,7aR)-6-(2-ethylbutyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124812550
N-ethyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131642143
(4-Methyloxan-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53591770
N-[[4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]oxan-4-yl]methyl]propan-2-amine
CID 62391151
N-[[4-(aminomethyl)oxan-4-yl]methyl]-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 62391319

Frequently Asked Questions

What is the IUPAC name of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97384861) is (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane is Cc1nc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cs1.
What is the InChIKey of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is URMXGJDCRLPKOA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-15-19-16(11-24-15)10-20-6-9-23-14-18(12-20)4-5-21(13-18)17-2-7-22-8-3-17/h11,17H,2-10,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 351.52 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97384861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).