5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol

C16H20N4OS — CID 110432218

IUPAC5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol
SMILESCc1cc(C)c2c(n1)sc1c(NCCCCCO)ncnc12
InChIInChI=1S/C16H20N4OS/c1-10-8-11(2)20-16-12(10)13-14(22-16)15(19-9-18-13)17-6-4-3-5-7-21/h8-9,21H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyFUOMFASYAUKZHO-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.43
Rot. Bonds6

About 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol

5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol (PubChem CID 110432218) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol
PubChem CID110432218
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol
SMILESCc1cc(C)c2c(n1)sc1c(NCCCCCO)ncnc12
InChIInChI=1S/C16H20N4OS/c1-10-8-11(2)20-16-12(10)13-14(22-16)15(19-9-18-13)17-6-4-3-5-7-21/h8-9,21H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyFUOMFASYAUKZHO-UHFFFAOYSA-N
XLogP3.43
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propyl]formamide
CID 110432223
3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol
CID 42568813
2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]butan-1-ol
CID 110432224
2-[(13-methyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]ethanol
CID 53370540
4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
CID 106842572
3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol
CID 3654947
6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 133434436
1-[3-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]phenyl]ethanone
CID 110435071
11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811
N-(2-methoxyethyl)-13-methyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 53369107
2-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2816093
N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 155806660

Frequently Asked Questions

What is the IUPAC name of 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol?
The IUPAC name of 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol (CID 110432218) is 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol.
What is the SMILES notation for 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol?
The canonical SMILES for 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol is Cc1cc(C)c2c(n1)sc1c(NCCCCCO)ncnc12.
What is the InChIKey of 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol?
The InChIKey is FUOMFASYAUKZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-8-11(2)20-16-12(10)13-14(22-16)15(19-9-18-13)17-6-4-3-5-7-21/h8-9,21H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol?
5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol has a molecular weight of 316.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]pentan-1-ol is sourced from PubChem (CID 110432218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).