3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride

C32H36Cl2N6O4S — CID 87446075

IUPAC3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CN3CCC(CO)CC3)sc2n1.Cl.Cl
InChIInChI=1S/C32H34N6O4S.2ClH/c1-20-7-8-24(34-29(41)22-5-4-6-23(15-22)32(2,3)19-33)16-26(20)42-28-10-9-25-30(37-28)43-31(35-25)36-27(40)17-38-13-11-21(18-39)12-14-38;;/h4-10,15-16,21,39H,11-14,17-18H2,1-3H3,(H,34,41)(H,35,36,40);2*1H
InChIKeyRKNJKJPXNZNKNH-UHFFFAOYSA-N
MW671.65 g/mol
LogP6.33
Rot. Bonds9

About 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride

3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride (PubChem CID 87446075) has the molecular formula C32H36Cl2N6O4S and a molecular weight of 671.65 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride
PubChem CID87446075
Molecular FormulaC32H36Cl2N6O4S
Molecular Weight671.65 g/mol
Exact Mass670.19
IUPAC Name3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CN3CCC(CO)CC3)sc2n1.Cl.Cl
InChIInChI=1S/C32H34N6O4S.2ClH/c1-20-7-8-24(34-29(41)22-5-4-6-23(15-22)32(2,3)19-33)16-26(20)42-28-10-9-25-30(37-28)43-31(35-25)36-27(40)17-38-13-11-21(18-39)12-14-38;;/h4-10,15-16,21,39H,11-14,17-18H2,1-3H3,(H,34,41)(H,35,36,40);2*1H
InChIKeyRKNJKJPXNZNKNH-UHFFFAOYSA-N
XLogP6.33
TPSA140.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.65
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride 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

3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide
CID 59506940
N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86646004
N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59506915
3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 152925659
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxyphenyl]benzamide
CID 139518756
N-[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-methylanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyridine-3-carboxamide
CID 89065587
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59454473
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[5-(3-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 138017082
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide
CID 59507066

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride (CID 87446075) is 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CN3CCC(CO)CC3)sc2n1.Cl.Cl.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride?
The InChIKey is RKNJKJPXNZNKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4S.2ClH/c1-20-7-8-24(34-29(41)22-5-4-6-23(15-22)32(2,3)19-33)16-26(20)42-28-10-9-25-30(37-28)43-31(35-25)36-27(40)17-38-13-11-21(18-39)12-14-38;;/h4-10,15-16,21,39H,11-14,17-18H2,1-3H3,(H,34,41)(H,35,36,40);2*1H.
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride?
3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride has a molecular weight of 671.65 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride is sourced from PubChem (CID 87446075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).