diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium

C20H29N6OS+ — CID 2030618

IUPACdiethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CCCC4
InChIInChI=1S/C20H28N6OS/c1-4-25(5-2)12-8-11-21-19(27)17-23-18-16-14-9-6-7-10-15(14)28-20(16)22-13(3)26(18)24-17/h4-12H2,1-3H3,(H,21,27)/p+1
InChIKeyDXRGODYUUBKAKO-UHFFFAOYSA-O
MW401.56 g/mol
LogP1.57
Rot. Bonds7

About diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium

diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium (PubChem CID 2030618) has the molecular formula C20H29N6OS+ and a molecular weight of 401.56 g/mol. Its IUPAC name is diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium
PubChem CID2030618
Molecular FormulaC20H29N6OS+
Molecular Weight401.56 g/mol
Exact Mass401.21
IUPAC Namediethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CCCC4
InChIInChI=1S/C20H28N6OS/c1-4-25(5-2)12-8-11-21-19(27)17-23-18-16-14-9-6-7-10-15(14)28-20(16)22-13(3)26(18)24-17/h4-12H2,1-3H3,(H,21,27)/p+1
InChIKeyDXRGODYUUBKAKO-UHFFFAOYSA-O
XLogP1.57
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium with MolForge

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Related Compounds

2-[[(14R)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
CID 2034935
2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
CID 2034937
N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4972171
(14S)-7,14-dimethyl-N-(3-morpholin-4-ylpropyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2032242
N-(3-ethoxypropyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4886581
N-(2-hydroxyethyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4860407
(7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4886929
4-bromo-1-ethyl-N-(5-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)pyrazole-3-carboxamide
CID 17020713
7-methyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 700829
N-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
N-(3-methoxypropyl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4889217

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium?
The IUPAC name of diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium (CID 2030618) is diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium?
The canonical SMILES for diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium is CC[NH+](CC)CCCNC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CCCC4.
What is the InChIKey of diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium?
The InChIKey is DXRGODYUUBKAKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N6OS/c1-4-25(5-2)12-8-11-21-19(27)17-23-18-16-14-9-6-7-10-15(14)28-20(16)22-13(3)26(18)24-17/h4-12H2,1-3H3,(H,21,27)/p+1.
What are the key properties of diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium?
diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium has a molecular weight of 401.56 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium is sourced from PubChem (CID 2030618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).