N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide

C13H21N3O3S2 — CID 124782310

IUPACN-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC[C@H]1CCOC12CN(Cc1nccs1)C2
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)15-4-2-11-3-6-19-13(11)9-16(10-13)8-12-14-5-7-20-12/h5,7,11,15H,2-4,6,8-10H2,1H3/t11-/m0/s1
InChIKeyGDRAGKUIQPORBK-NSHDSACASA-N
MW331.46 g/mol
LogP0.67
Rot. Bonds6

About N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide

N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide (PubChem CID 124782310) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
PubChem CID124782310
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC NameN-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC[C@H]1CCOC12CN(Cc1nccs1)C2
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)15-4-2-11-3-6-19-13(11)9-16(10-13)8-12-14-5-7-20-12/h5,7,11,15H,2-4,6,8-10H2,1H3/t11-/m0/s1
InChIKeyGDRAGKUIQPORBK-NSHDSACASA-N
XLogP0.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide (CID 124782310) is N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCC[C@H]1CCOC12CN(Cc1nccs1)C2.
What is the InChIKey of N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide?
The InChIKey is GDRAGKUIQPORBK-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-21(17,18)15-4-2-11-3-6-19-13(11)9-16(10-13)8-12-14-5-7-20-12/h5,7,11,15H,2-4,6,8-10H2,1H3/t11-/m0/s1.
What are the key properties of N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide?
N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide has a molecular weight of 331.46 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 124782310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).