6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione

C19H17N3O2S3 — CID 163511974

IUPAC6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione
SMILESCCCCCCNc1nc2c(=O)c3c(sc4c5sc(C)nc5c(=O)c43)c2s1
InChIInChI=1S/C19H17N3O2S3/c1-3-4-5-6-7-20-19-22-12-14(24)10-9-13(23)11-17(25-8(2)21-11)15(9)26-16(10)18(12)27-19/h3-7H2,1-2H3,(H,20,22)
InChIKeyDDLMSCHDSNLQMS-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.17
Rot. Bonds6

About 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione

6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione (PubChem CID 163511974) has the molecular formula C19H17N3O2S3 and a molecular weight of 415.57 g/mol. Its IUPAC name is 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione.

Molecular Properties

Compound Name6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione
PubChem CID163511974
Molecular FormulaC19H17N3O2S3
Molecular Weight415.57 g/mol
Exact Mass415.05
IUPAC Name6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione
SMILESCCCCCCNc1nc2c(=O)c3c(sc4c5sc(C)nc5c(=O)c43)c2s1
InChIInChI=1S/C19H17N3O2S3/c1-3-4-5-6-7-20-19-22-12-14(24)10-9-13(23)11-17(25-8(2)21-11)15(9)26-16(10)18(12)27-19/h3-7H2,1-2H3,(H,20,22)
InChIKeyDDLMSCHDSNLQMS-UHFFFAOYSA-N
XLogP5.17
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
CID 19615499
N-dodecyl-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 134189531
2-methyl-N-octyl-1,3-benzothiazol-6-amine
CID 43682586
N-octyl-1,2,4-thiadiazol-5-amine
CID 115568955
N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305075
2,6-dimethyl-N-pentadecylpyridin-4-amine
CID 173439602
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
4-bromo-N-octyl-1,3-thiazol-2-amine
CID 115568968
6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one
CID 161026331
4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159455966
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
2-(octylamino)-1,3-thiazole-5-carboxylic acid
CID 115565235

Frequently Asked Questions

What is the IUPAC name of 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione?
The IUPAC name of 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione (CID 163511974) is 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione.
What is the SMILES notation for 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione?
The canonical SMILES for 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione is CCCCCCNc1nc2c(=O)c3c(sc4c5sc(C)nc5c(=O)c43)c2s1.
What is the InChIKey of 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione?
The InChIKey is DDLMSCHDSNLQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S3/c1-3-4-5-6-7-20-19-22-12-14(24)10-9-13(23)11-17(25-8(2)21-11)15(9)26-16(10)18(12)27-19/h3-7H2,1-2H3,(H,20,22).
What are the key properties of 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione?
6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione has a molecular weight of 415.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-14-methyl-7,10,13-trithia-5,15-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dione is sourced from PubChem (CID 163511974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).