14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine

C16H17N5S — CID 21220776

IUPAC14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine
SMILESCN(C)CCn1nc2c3c(c(N)ccc31)Sc1cccnc1-2
InChIInChI=1S/C16H17N5S/c1-20(2)8-9-21-11-6-5-10(17)16-13(11)15(19-21)14-12(22-16)4-3-7-18-14/h3-7H,8-9,17H2,1-2H3
InChIKeyGEBBDFPGCCSTEW-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.71
Rot. Bonds3

About 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine

14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine (PubChem CID 21220776) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine
PubChem CID21220776
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine
SMILESCN(C)CCn1nc2c3c(c(N)ccc31)Sc1cccnc1-2
InChIInChI=1S/C16H17N5S/c1-20(2)8-9-21-11-6-5-10(17)16-13(11)15(19-21)14-12(22-16)4-3-7-18-14/h3-7H,8-9,17H2,1-2H3
InChIKeyGEBBDFPGCCSTEW-UHFFFAOYSA-N
XLogP2.71
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine (CID 21220776) is 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine is CN(C)CCn1nc2c3c(c(N)ccc31)Sc1cccnc1-2.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine?
The InChIKey is GEBBDFPGCCSTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-20(2)8-9-21-11-6-5-10(17)16-13(11)15(19-21)14-12(22-16)4-3-7-18-14/h3-7H,8-9,17H2,1-2H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine?
14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine has a molecular weight of 311.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-8-thia-3,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine is sourced from PubChem (CID 21220776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).