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

C15H18N4OS — CID 110432224

IUPAC2-[(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
SMILESCCC(CO)Nc1ncnc2c1sc1nc(C)cc(C)c12
InChIInChI=1S/C15H18N4OS/c1-4-10(6-20)19-14-13-12(16-7-17-14)11-8(2)5-9(3)18-15(11)21-13/h5,7,10,20H,4,6H2,1-3H3,(H,16,17,19)
InChIKeyIXJMKLCDJLSIDG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 110432224) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID110432224
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[(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
SMILESCCC(CO)Nc1ncnc2c1sc1nc(C)cc(C)c12
InChIInChI=1S/C15H18N4OS/c1-4-10(6-20)19-14-13-12(16-7-17-14)11-8(2)5-9(3)18-15(11)21-13/h5,7,10,20H,4,6H2,1-3H3,(H,16,17,19)
InChIKeyIXJMKLCDJLSIDG-UHFFFAOYSA-N
XLogP3.04
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
CID 102686263
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
(2R)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]butan-1-ol
CID 7707460
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
2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propane-1,3-diol
CID 102686545
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
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
(2S)-2-[(6-iodothieno[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
CID 125421599
(2S)-2-(thieno[3,2-d]pyrimidin-4-ylamino)butan-1-ol
CID 93033856
2-[[4-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 173320300
2-[(2,6-dimethylpyrimidin-4-yl)amino]butan-1-ol
CID 60725889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CO)Nc1ncnc2c1sc1nc(C)cc(C)c12.
What is the InChIKey of 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?
The InChIKey is IXJMKLCDJLSIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-4-10(6-20)19-14-13-12(16-7-17-14)11-8(2)5-9(3)18-15(11)21-13/h5,7,10,20H,4,6H2,1-3H3,(H,16,17,19).
What are the key properties of 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?
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 has a molecular weight of 302.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110432224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).