7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane

C20H29NS — CID 172535061

IUPAC7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane
SMILESC[C@@H](Cc1ccc(C2(C)CC2)cc1)CN1CCC2(CSC2)C1
InChIInChI=1S/C20H29NS/c1-16(12-21-10-9-20(13-21)14-22-15-20)11-17-3-5-18(6-4-17)19(2)7-8-19/h3-6,16H,7-15H2,1-2H3/t16-/m0/s1
InChIKeyLRTYRKYKFINEJA-INIZCTEOSA-N
MW315.53 g/mol
LogP4.36
Rot. Bonds5

About 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane

7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane (PubChem CID 172535061) has the molecular formula C20H29NS and a molecular weight of 315.53 g/mol. Its IUPAC name is 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane
PubChem CID172535061
Molecular FormulaC20H29NS
Molecular Weight315.53 g/mol
Exact Mass315.20
IUPAC Name7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane
SMILESC[C@@H](Cc1ccc(C2(C)CC2)cc1)CN1CCC2(CSC2)C1
InChIInChI=1S/C20H29NS/c1-16(12-21-10-9-20(13-21)14-22-15-20)11-17-3-5-18(6-4-17)19(2)7-8-19/h3-6,16H,7-15H2,1-2H3/t16-/m0/s1
InChIKeyLRTYRKYKFINEJA-INIZCTEOSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane with MolForge

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Related Compounds

(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
CID 168907410
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol
CID 168907588
7-[(2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907498
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one
CID 168907415
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine
CID 70600222
1-[3-(4-ethylphenyl)-2-methylpropyl]piperidine
CID 139561533
7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 172535059
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane
CID 3053269
2,8-bis(2-methylpropyl)-2,8-diazaspiro[4.5]decane
CID 129193421
1-[3-(3,4-dimethylphenyl)-2-methylpropyl]piperazine
CID 82118543
2-methyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)phenol
CID 143865960
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-methylpiperazine
CID 13251981

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
The IUPAC name of 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane (CID 172535061) is 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane is C[C@@H](Cc1ccc(C2(C)CC2)cc1)CN1CCC2(CSC2)C1.
What is the InChIKey of 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
The InChIKey is LRTYRKYKFINEJA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29NS/c1-16(12-21-10-9-20(13-21)14-22-15-20)11-17-3-5-18(6-4-17)19(2)7-8-19/h3-6,16H,7-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane?
7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane has a molecular weight of 315.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane is sourced from PubChem (CID 172535061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).