N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine

C17H21N7S — CID 134201425

IUPACN-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine
SMILESCNc1nc2sc3c(N4CCNCC4)nnnc3c2c2c1CCCC2
InChIInChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)
InChIKeyKOWHYIUBBFEWRP-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.96
Rot. Bonds2

About N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine

N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine (PubChem CID 134201425) has the molecular formula C17H21N7S and a molecular weight of 355.47 g/mol. Its IUPAC name is N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine.

Molecular Properties

Compound NameN-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine
PubChem CID134201425
Molecular FormulaC17H21N7S
Molecular Weight355.47 g/mol
Exact Mass355.16
IUPAC NameN-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine
SMILESCNc1nc2sc3c(N4CCNCC4)nnnc3c2c2c1CCCC2
InChIInChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)
InChIKeyKOWHYIUBBFEWRP-UHFFFAOYSA-N
XLogP1.96
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine?
The IUPAC name of N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine (CID 134201425) is N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine.
What is the SMILES notation for N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine?
The canonical SMILES for N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine is CNc1nc2sc3c(N4CCNCC4)nnnc3c2c2c1CCCC2.
What is the InChIKey of N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine?
The InChIKey is KOWHYIUBBFEWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20).
What are the key properties of N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine?
N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine has a molecular weight of 355.47 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-amine is sourced from PubChem (CID 134201425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).