N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C22H31N3O2S — CID 50792343

IUPACN-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCOCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1CC
InChIInChI=1S/C22H31N3O2S/c1-3-18-19-10-7-13-24(19)21-17(16-9-5-6-11-20(16)28-21)15-25(18)22(26)23-12-8-14-27-4-2/h7,10,13,18H,3-6,8-9,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyMTHMUKWIOFYBFX-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.82
Rot. Bonds6

About N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 50792343) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID50792343
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCOCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1CC
InChIInChI=1S/C22H31N3O2S/c1-3-18-19-10-7-13-24(19)21-17(16-9-5-6-11-20(16)28-21)15-25(18)22(26)23-12-8-14-27-4-2/h7,10,13,18H,3-6,8-9,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyMTHMUKWIOFYBFX-UHFFFAOYSA-N
XLogP4.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 50792343) is N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOCCCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2C1CC.
What is the InChIKey of N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is MTHMUKWIOFYBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-3-18-19-10-7-13-24(19)21-17(16-9-5-6-11-20(16)28-21)15-25(18)22(26)23-12-8-14-27-4-2/h7,10,13,18H,3-6,8-9,11-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 50792343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).