4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C15H20N6S — CID 11336070

IUPAC4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(N3CCCCCC3)nc2c2c1ncn2C
InChIInChI=1S/C15H20N6S/c1-16-13-10-12(20(2)9-17-10)11-14(19-13)22-15(18-11)21-7-5-3-4-6-8-21/h9H,3-8H2,1-2H3,(H,16,19)
InChIKeyHGBQLAOVJSOGBE-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.00
Rot. Bonds2

About 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 11336070) has the molecular formula C15H20N6S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID11336070
Molecular FormulaC15H20N6S
Molecular Weight316.43 g/mol
Exact Mass316.15
IUPAC Name4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(N3CCCCCC3)nc2c2c1ncn2C
InChIInChI=1S/C15H20N6S/c1-16-13-10-12(20(2)9-17-10)11-14(19-13)22-15(18-11)21-7-5-3-4-6-8-21/h9H,3-8H2,1-2H3,(H,16,19)
InChIKeyHGBQLAOVJSOGBE-UHFFFAOYSA-N
XLogP3.00
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Related Compounds

N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
N,12-dimethyl-4-(methylsulfanyl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11448486
4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083789
4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083790
N,12-dimethyl-4-(piperidin-1-yl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083898
4-methanesulfonyl-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083902
N-ethyl-4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083906
2-{[12-Methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino}ethan-1-ol
CID 25263286
N,12-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263287
N,12-dimethyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263288
N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263289
N-cyclopentyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 25263290

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 11336070) is 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(N3CCCCCC3)nc2c2c1ncn2C.
What is the InChIKey of 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is HGBQLAOVJSOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S/c1-16-13-10-12(20(2)9-17-10)11-14(19-13)22-15(18-11)21-7-5-3-4-6-8-21/h9H,3-8H2,1-2H3,(H,16,19).
What are the key properties of 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 316.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 11336070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).