7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile

C23H25N7OS2 — CID 91156060

IUPAC7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCN(C)Cc1ccccc1NC(O)Nc1ncc(CCNc2c(C#N)cnc3ccsc23)s1
InChIInChI=1S/C23H25N7OS2/c1-30(2)14-15-5-3-4-6-18(15)28-22(31)29-23-27-13-17(33-23)7-9-25-20-16(11-24)12-26-19-8-10-32-21(19)20/h3-6,8,10,12-13,22,28,31H,7,9,14H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyJWQRFIHIJFDNKK-UHFFFAOYSA-N
MW479.64 g/mol
LogP4.14
Rot. Bonds10

About 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile

7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 91156060) has the molecular formula C23H25N7OS2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID91156060
Molecular FormulaC23H25N7OS2
Molecular Weight479.64 g/mol
Exact Mass479.16
IUPAC Name7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCN(C)Cc1ccccc1NC(O)Nc1ncc(CCNc2c(C#N)cnc3ccsc23)s1
InChIInChI=1S/C23H25N7OS2/c1-30(2)14-15-5-3-4-6-18(15)28-22(31)29-23-27-13-17(33-23)7-9-25-20-16(11-24)12-26-19-8-10-32-21(19)20/h3-6,8,10,12-13,22,28,31H,7,9,14H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyJWQRFIHIJFDNKK-UHFFFAOYSA-N
XLogP4.14
TPSA109.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile (CID 91156060) is 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile is CN(C)Cc1ccccc1NC(O)Nc1ncc(CCNc2c(C#N)cnc3ccsc23)s1.
What is the InChIKey of 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is JWQRFIHIJFDNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS2/c1-30(2)14-15-5-3-4-6-18(15)28-22(31)29-23-27-13-17(33-23)7-9-25-20-16(11-24)12-26-19-8-10-32-21(19)20/h3-6,8,10,12-13,22,28,31H,7,9,14H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile?
7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 479.64 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[[[2-[(dimethylamino)methyl]anilino]-hydroxymethyl]amino]-1,3-thiazol-5-yl]ethylamino]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 91156060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).