N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide

C28H26N6OS — CID 162643339

IUPACN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1cccc2ccccc12
InChIInChI=1S/C28H26N6OS/c1-34(2)23-11-10-18(32-26-25-21-12-13-29-15-24(21)36-28(25)31-16-30-26)14-22(23)33-27(35)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,14,16,29H,12-13,15H2,1-2H3,(H,33,35)(H,30,31,32)
InChIKeyCWXLHNDCSRFUSR-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.55
Rot. Bonds5

About N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide

N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide (PubChem CID 162643339) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide
PubChem CID162643339
Molecular FormulaC28H26N6OS
Molecular Weight494.62 g/mol
Exact Mass494.19
IUPAC NameN-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1cccc2ccccc12
InChIInChI=1S/C28H26N6OS/c1-34(2)23-11-10-18(32-26-25-21-12-13-29-15-24(21)36-28(25)31-16-30-26)14-22(23)33-27(35)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,14,16,29H,12-13,15H2,1-2H3,(H,33,35)(H,30,31,32)
InChIKeyCWXLHNDCSRFUSR-UHFFFAOYSA-N
XLogP5.55
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide (CID 162643339) is N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide is CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1cccc2ccccc12.
What is the InChIKey of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide?
The InChIKey is CWXLHNDCSRFUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-34(2)23-11-10-18(32-26-25-21-12-13-29-15-24(21)36-28(25)31-16-30-26)14-22(23)33-27(35)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,14,16,29H,12-13,15H2,1-2H3,(H,33,35)(H,30,31,32).
What are the key properties of N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide?
N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 162643339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).