4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide

C27H23N5O3S — CID 154835042

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2n[nH]c3c2CCCC3)c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C27H23N5O3S/c33-27(29-20-7-5-6-18(16-20)25-21-8-1-3-10-23(21)30-31-25)17-12-14-19(15-13-17)28-26-22-9-2-4-11-24(22)36(34,35)32-26/h2,4-7,9,11-16H,1,3,8,10H2,(H,28,32)(H,29,33)(H,30,31)
InChIKeyVADQYRORKQSCSL-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.77
Rot. Bonds4

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide (PubChem CID 154835042) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide
PubChem CID154835042
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2n[nH]c3c2CCCC3)c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C27H23N5O3S/c33-27(29-20-7-5-6-18(16-20)25-21-8-1-3-10-23(21)30-31-25)17-12-14-19(15-13-17)28-26-22-9-2-4-11-24(22)36(34,35)32-26/h2,4-7,9,11-16H,1,3,8,10H2,(H,28,32)(H,29,33)(H,30,31)
InChIKeyVADQYRORKQSCSL-UHFFFAOYSA-N
XLogP4.77
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 166186204
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10214778
N-[4-(benzimidazol-1-yl)phenyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55471614
N-(4-hydroxyphenyl)-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)benzamide
CID 23935930
N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119477085
2-chloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetamide
CID 71607189
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)benzamide
CID 2291853
N-[cyclopentyl(thiophen-2-yl)methyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 46457317

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide (CID 154835042) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide is O=C(Nc1cccc(-c2n[nH]c3c2CCCC3)c1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide?
The InChIKey is VADQYRORKQSCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c33-27(29-20-7-5-6-18(16-20)25-21-8-1-3-10-23(21)30-31-25)17-12-14-19(15-13-17)28-26-22-9-2-4-11-24(22)36(34,35)32-26/h2,4-7,9,11-16H,1,3,8,10H2,(H,28,32)(H,29,33)(H,30,31).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide has a molecular weight of 497.58 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 154835042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).