3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

C23H28N6O2S — CID 11626614

IUPAC3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C23H28N6O2S/c1-27(2)18(30)14-15-4-6-16(7-5-15)28-10-3-11-29(13-12-28)17-8-9-26-23-19(17)20(24)21(32-23)22(25)31/h4-9H,3,10-14,24H2,1-2H3,(H2,25,31)
InChIKeyGDNUXPKGFGSPGC-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.32
Rot. Bonds5

About 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 11626614) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID11626614
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIInChI=1S/C23H28N6O2S/c1-27(2)18(30)14-15-4-6-16(7-5-15)28-10-3-11-29(13-12-28)17-8-9-26-23-19(17)20(24)21(32-23)22(25)31/h4-9H,3,10-14,24H2,1-2H3,(H2,25,31)
InChIKeyGDNUXPKGFGSPGC-UHFFFAOYSA-N
XLogP2.32
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide 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

A-841720
CID 11559235
A-794278
CID 11537456
3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
3-Amino-4-anilinothieno[2,3-b]pyridine-2-carboxamide
CID 750059
6-Phenyl-2-(pyrrolidine-1-carbonyl)thieno(2,3-b)pyridin-3-amine
CID 3726387
A-850002
CID 11515548
A-794282
CID 11530404
3-amino-4-[(3S)-3-(2-ethoxyethoxymethyl)piperidin-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 162641696
13-(4-Methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
CID 16659645
5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585405
8,10-dimethyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrido[3',2':4,5]thieno[3,2-e][1,4]diazepine-2,5-dione
CID 2816682
9-(dimethylamino)-3-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 699222

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 11626614) is 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is CN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1.
What is the InChIKey of 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GDNUXPKGFGSPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-27(2)18(30)14-15-4-6-16(7-5-15)28-10-3-11-29(13-12-28)17-8-9-26-23-19(17)20(24)21(32-23)22(25)31/h4-9H,3,10-14,24H2,1-2H3,(H2,25,31).
What are the key properties of 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 11626614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).