[(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol

C23H32N2O2S — CID 134319607

IUPAC[(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol
SMILESCCCCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2
InChIInChI=1S/C23H32N2O2S/c1-2-3-4-5-12-27-22-25-20-9-7-17-13-16(6-8-19(17)21(20)28-22)18-10-11-23(24,14-18)15-26/h6,8,13,18,26H,2-5,7,9-12,14-15,24H2,1H3/t18-,23+/m0/s1
InChIKeyPRVPBQJNLLGERZ-FDDCHVKYSA-N
MW400.59 g/mol
LogP4.83
Rot. Bonds8

About [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol

[(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol (PubChem CID 134319607) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol
PubChem CID134319607
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name[(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol
SMILESCCCCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2
InChIInChI=1S/C23H32N2O2S/c1-2-3-4-5-12-27-22-25-20-9-7-17-13-16(6-8-19(17)21(20)28-22)18-10-11-23(24,14-18)15-26/h6,8,13,18,26H,2-5,7,9-12,14-15,24H2,1H3/t18-,23+/m0/s1
InChIKeyPRVPBQJNLLGERZ-FDDCHVKYSA-N
XLogP4.83
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol with MolForge

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Related Compounds

[(1S,3S)-1-amino-3-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 118877560
[(1S,3R)-1-amino-3-(4-heptoxyphenyl)cyclopentyl]methanol
CID 68940187
tripotassium;[1-amino-3-(3-hexyl-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl)cyclopentyl]methanol;phosphanide
CID 158428179
[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 90342997
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
6-[(1S,3R)-3-amino-3-(hydroxymethyl)cyclopentyl]-2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 118877588
[(1R,3R)-1-amino-3-[(6S)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877371
[(1R,3R)-1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
CID 131953569
[(1R,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877246
lithium;[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methanol;(5R,8R)-8-(4-octoxyphenyl)-3-oxa-1-azaspiro[4.4]nonan-2-one;hydroxide;hydrochloride
CID 158293340
[(1R,3S)-1-amino-3-(5-octylthiophen-2-yl)cyclopentyl]methanol
CID 46853547
[(1R,3S)-1-amino-3-(6'-butylspiro[7,8-dihydro-5H-naphthalene-6,2'-oxane]-2-yl)cyclopentyl]methanol
CID 118877275

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol (CID 134319607) is [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol is CCCCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2.
What is the InChIKey of [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol?
The InChIKey is PRVPBQJNLLGERZ-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-2-3-4-5-12-27-22-25-20-9-7-17-13-16(6-8-19(17)21(20)28-22)18-10-11-23(24,14-18)15-26/h6,8,13,18,26H,2-5,7,9-12,14-15,24H2,1H3/t18-,23+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol?
[(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol has a molecular weight of 400.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-(2-hexoxy-4,5-dihydrobenzo[g][1,3]benzothiazol-7-yl)cyclopentyl]methanol is sourced from PubChem (CID 134319607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).