(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol

C19H29N3O2S2 — CID 7707325

IUPAC(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol
SMILESCCCCSc1nc(N[C@H](CC)CO)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C19H29N3O2S2/c1-5-7-8-25-18-21-16(20-12(6-2)10-23)15-13-9-19(3,4)24-11-14(13)26-17(15)22-18/h12,23H,5-11H2,1-4H3,(H,20,21,22)/t12-/m1/s1
InChIKeyQMPAUPFKLPTXEZ-GFCCVEGCSA-N
MW395.59 g/mol
LogP4.62
Rot. Bonds8

About (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol

(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol (PubChem CID 7707325) has the molecular formula C19H29N3O2S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol
PubChem CID7707325
Molecular FormulaC19H29N3O2S2
Molecular Weight395.59 g/mol
Exact Mass395.17
IUPAC Name(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol
SMILESCCCCSc1nc(N[C@H](CC)CO)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C19H29N3O2S2/c1-5-7-8-25-18-21-16(20-12(6-2)10-23)15-13-9-19(3,4)24-11-14(13)26-17(15)22-18/h12,23H,5-11H2,1-4H3,(H,20,21,22)/t12-/m1/s1
InChIKeyQMPAUPFKLPTXEZ-GFCCVEGCSA-N
XLogP4.62
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

5-butylsulfanyl-N-(3-methoxypropyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2031213
N-(2-methoxyethyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 3804121
N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 2008482
N-(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 4241713
3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium
CID 7530347
(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 3842041
2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol
CID 2007212
butyl 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]propanoate
CID 74638284
12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 2029353
N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
CID 3472643
N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine
CID 4561940
3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
CID 3559968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol?
The IUPAC name of (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol (CID 7707325) is (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol?
The canonical SMILES for (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol is CCCCSc1nc(N[C@H](CC)CO)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol?
The InChIKey is QMPAUPFKLPTXEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H29N3O2S2/c1-5-7-8-25-18-21-16(20-12(6-2)10-23)15-13-9-19(3,4)24-11-14(13)26-17(15)22-18/h12,23H,5-11H2,1-4H3,(H,20,21,22)/t12-/m1/s1.
What are the key properties of (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol?
(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol has a molecular weight of 395.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol is sourced from PubChem (CID 7707325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).