2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide

C23H28N6OS — CID 118124939

IUPAC2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESCc1nc(NC(=O)N2CCCCNc3ccc(-c4cccc(N(C)C)c4)nc32)sc1C
InChIInChI=1S/C23H28N6OS/c1-15-16(2)31-22(25-15)27-23(30)29-13-6-5-12-24-20-11-10-19(26-21(20)29)17-8-7-9-18(14-17)28(3)4/h7-11,14,24H,5-6,12-13H2,1-4H3,(H,25,27,30)
InChIKeyYHIBVCOXSDNPNU-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.13
Rot. Bonds3

About 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide

2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (PubChem CID 118124939) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
PubChem CID118124939
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESCc1nc(NC(=O)N2CCCCNc3ccc(-c4cccc(N(C)C)c4)nc32)sc1C
InChIInChI=1S/C23H28N6OS/c1-15-16(2)31-22(25-15)27-23(30)29-13-6-5-12-24-20-11-10-19(26-21(20)29)17-8-7-9-18(14-17)28(3)4/h7-11,14,24H,5-6,12-13H2,1-4H3,(H,25,27,30)
InChIKeyYHIBVCOXSDNPNU-UHFFFAOYSA-N
XLogP5.13
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (CID 118124939) is 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is Cc1nc(NC(=O)N2CCCCNc3ccc(-c4cccc(N(C)C)c4)nc32)sc1C.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The InChIKey is YHIBVCOXSDNPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-15-16(2)31-22(25-15)27-23(30)29-13-6-5-12-24-20-11-10-19(26-21(20)29)17-8-7-9-18(14-17)28(3)4/h7-11,14,24H,5-6,12-13H2,1-4H3,(H,25,27,30).
What are the key properties of 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide has a molecular weight of 436.59 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is sourced from PubChem (CID 118124939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).