N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C23H32N4S — CID 3794228

IUPACN,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCCN(CCCC)c1ncnc2c1sc1nc(CCC)c3c(c12)CCC3
InChIInChI=1S/C23H32N4S/c1-4-7-13-27(14-8-5-2)22-21-20(24-15-25-22)19-17-12-9-11-16(17)18(10-6-3)26-23(19)28-21/h15H,4-14H2,1-3H3
InChIKeyMXRJALDTVYKADI-UHFFFAOYSA-N
MW396.60 g/mol
LogP6.09
Rot. Bonds9

About N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 3794228) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound NameN,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID3794228
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC NameN,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCCN(CCCC)c1ncnc2c1sc1nc(CCC)c3c(c12)CCC3
InChIInChI=1S/C23H32N4S/c1-4-7-13-27(14-8-5-2)22-21-20(24-15-25-22)19-17-12-9-11-16(17)18(10-6-3)26-23(19)28-21/h15H,4-14H2,1-3H3
InChIKeyMXRJALDTVYKADI-UHFFFAOYSA-N
XLogP6.09
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Related Compounds

N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3848522
N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3722622
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 166975630
N-(3-ethoxypropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2002203
N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3610916
3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol
CID 3654947
N-(3-morpholin-4-ylpropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2002280
(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol
CID 7582193
N,N-dibutyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 3463240
13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3664227
8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 916400
13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3831785

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 3794228) is N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CCCCN(CCCC)c1ncnc2c1sc1nc(CCC)c3c(c12)CCC3.
What is the InChIKey of N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is MXRJALDTVYKADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4S/c1-4-7-13-27(14-8-5-2)22-21-20(24-15-25-22)19-17-12-9-11-16(17)18(10-6-3)26-23(19)28-21/h15H,4-14H2,1-3H3.
What are the key properties of N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 396.60 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 3794228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).