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

C14H18N6S — CID 21083898

IUPACN,12-dimethyl-4-piperidin-1-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(N3CCCCC3)nc2c2c1ncn2C
InChIInChI=1S/C14H18N6S/c1-15-12-9-11(19(2)8-16-9)10-13(18-12)21-14(17-10)20-6-4-3-5-7-20/h8H,3-7H2,1-2H3,(H,15,18)
InChIKeyCTQXNVIFXROTCU-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.61
Rot. Bonds2

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

N,12-dimethyl-4-piperidin-1-yl-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 21083898) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is N,12-dimethyl-4-piperidin-1-yl-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 NameN,12-dimethyl-4-piperidin-1-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID21083898
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC NameN,12-dimethyl-4-piperidin-1-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(N3CCCCC3)nc2c2c1ncn2C
InChIInChI=1S/C14H18N6S/c1-15-12-9-11(19(2)8-16-9)10-13(18-12)21-14(17-10)20-6-4-3-5-7-20/h8H,3-7H2,1-2H3,(H,15,18)
InChIKeyCTQXNVIFXROTCU-UHFFFAOYSA-N
XLogP2.61
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,12-dimethyl-4-piperidin-1-yl-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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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-piperidin-1-yl-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 N,12-dimethyl-4-piperidin-1-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 21083898) is N,12-dimethyl-4-piperidin-1-yl-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 N,12-dimethyl-4-piperidin-1-yl-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 N,12-dimethyl-4-piperidin-1-yl-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(N3CCCCC3)nc2c2c1ncn2C.
What is the InChIKey of N,12-dimethyl-4-piperidin-1-yl-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 CTQXNVIFXROTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-15-12-9-11(19(2)8-16-9)10-13(18-12)21-14(17-10)20-6-4-3-5-7-20/h8H,3-7H2,1-2H3,(H,15,18).
What are the key properties of N,12-dimethyl-4-piperidin-1-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
N,12-dimethyl-4-piperidin-1-yl-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 302.41 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-piperidin-1-yl-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 21083898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).