N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine

C20H26N6S — CID 135906654

IUPACN-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine
SMILESCCCCN(CCCC)Cc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C20H26N6S/c1-3-5-11-25(12-6-4-2)14-18-23-24-20-19-17(13-21-26(18)20)27-16-10-8-7-9-15(16)22-19/h7-10,13,22H,3-6,11-12,14H2,1-2H3
InChIKeyRISUIZKLBMYXDA-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.73
Rot. Bonds8

About N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine

N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine (PubChem CID 135906654) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine
PubChem CID135906654
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC NameN-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine
SMILESCCCCN(CCCC)Cc1nnc2c3c(cnn12)Sc1ccccc1N3
InChIInChI=1S/C20H26N6S/c1-3-5-11-25(12-6-4-2)14-18-23-24-20-19-17(13-21-26(18)20)27-16-10-8-7-9-15(16)22-19/h7-10,13,22H,3-6,11-12,14H2,1-2H3
InChIKeyRISUIZKLBMYXDA-UHFFFAOYSA-N
XLogP4.73
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine?
The IUPAC name of N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine (CID 135906654) is N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine.
What is the SMILES notation for N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine?
The canonical SMILES for N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine is CCCCN(CCCC)Cc1nnc2c3c(cnn12)Sc1ccccc1N3.
What is the InChIKey of N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine?
The InChIKey is RISUIZKLBMYXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-3-5-11-25(12-6-4-2)14-18-23-24-20-19-17(13-21-26(18)20)27-16-10-8-7-9-15(16)22-19/h7-10,13,22H,3-6,11-12,14H2,1-2H3.
What are the key properties of N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine?
N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine has a molecular weight of 382.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)butan-1-amine is sourced from PubChem (CID 135906654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).