N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine

C20H27N3OS — CID 98818732

IUPACN-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine
SMILESc1ccc(CCN2CCC[C@]3(C[C@@H](CNc4nccs4)CO3)C2)cc1
InChIInChI=1S/C20H27N3OS/c1-2-5-17(6-3-1)7-11-23-10-4-8-20(16-23)13-18(15-24-20)14-22-19-21-9-12-25-19/h1-3,5-6,9,12,18H,4,7-8,10-11,13-16H2,(H,21,22)/t18-,20-/m0/s1
InChIKeyODTCPRFBVSPXNF-ICSRJNTNSA-N
MW357.52 g/mol
LogP3.67
Rot. Bonds6

About N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine

N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 98818732) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine
PubChem CID98818732
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC NameN-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine
SMILESc1ccc(CCN2CCC[C@]3(C[C@@H](CNc4nccs4)CO3)C2)cc1
InChIInChI=1S/C20H27N3OS/c1-2-5-17(6-3-1)7-11-23-10-4-8-20(16-23)13-18(15-24-20)14-22-19-21-9-12-25-19/h1-3,5-6,9,12,18H,4,7-8,10-11,13-16H2,(H,21,22)/t18-,20-/m0/s1
InChIKeyODTCPRFBVSPXNF-ICSRJNTNSA-N
XLogP3.67
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-3-methyl-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97395102
N-methyl-N-[[(3S,5R)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]cyclopropanamine
CID 97397277
(2-ethyl-5-methylpyrazol-3-yl)-[(3S,5S)-3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97397330
(2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848133
9-(benzenesulfonyl)-N-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 134071332
3-phenoxy-7-(2-phenylethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071068
(3S,5S)-3-pyridin-2-yloxy-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419752
9-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 134072573
3-(4-methylpiperazin-1-yl)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decane
CID 134078972
N-[[9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyridin-4-amine
CID 134072630
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419554
(3S,5S)-9-benzyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124520719

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine (CID 98818732) is N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine is c1ccc(CCN2CCC[C@]3(C[C@@H](CNc4nccs4)CO3)C2)cc1.
What is the InChIKey of N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is ODTCPRFBVSPXNF-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-2-5-17(6-3-1)7-11-23-10-4-8-20(16-23)13-18(15-24-20)14-22-19-21-9-12-25-19/h1-3,5-6,9,12,18H,4,7-8,10-11,13-16H2,(H,21,22)/t18-,20-/m0/s1.
What are the key properties of N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine?
N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 357.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-9-(2-phenylethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 98818732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).