4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

C29H26N4O2S2 — CID 127033526

IUPAC4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H26N4O2S2/c34-26(21-10-12-22(13-11-21)31-28-33-23-8-4-5-9-25(23)37-28)30-19-29(14-16-35-17-15-29)27-32-24(18-36-27)20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,30,34)(H,31,33)
InChIKeyGLICFLUTAQEUAO-UHFFFAOYSA-N
MW526.69 g/mol
LogP6.64
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (PubChem CID 127033526) has the molecular formula C29H26N4O2S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
PubChem CID127033526
Molecular FormulaC29H26N4O2S2
Molecular Weight526.69 g/mol
Exact Mass526.15
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C29H26N4O2S2/c34-26(21-10-12-22(13-11-21)31-28-33-23-8-4-5-9-25(23)37-28)30-19-29(14-16-35-17-15-29)27-32-24(18-36-27)20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,30,34)(H,31,33)
InChIKeyGLICFLUTAQEUAO-UHFFFAOYSA-N
XLogP6.64
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide 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

N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
CID 25150932
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405954
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405959
2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
CID 137628310
N-(2-(naphthalen-2-ylmethylamino)ethyl)-2-(tetrahydro-2H-pyran-4-carboxamido)benzo[d]thiazole-6-carboxamide
CID 5274798
(2-Morpholin-4-yl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
CID 5308716
N-{3-[Benzyl(butyl)amino]propyl}-2-(morpholin-4-YL)-1,3-benzothiazole-6-carboxamide
CID 9550579
N-[3-(Dibutylamino)propyl]-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011425
N-{3-[Butyl(methyl)amino]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011427

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (CID 127033526) is 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The InChIKey is GLICFLUTAQEUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S2/c34-26(21-10-12-22(13-11-21)31-28-33-23-8-4-5-9-25(23)37-28)30-19-29(14-16-35-17-15-29)27-32-24(18-36-27)20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,30,34)(H,31,33).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide has a molecular weight of 526.69 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylamino)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 127033526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).