N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

C20H22N4O3S — CID 119477085

IUPACN-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C20H22N4O3S/c21-14-7-11-16(12-8-14)23-20(25)13-5-9-15(10-6-13)22-19-17-3-1-2-4-18(17)28(26,27)24-19/h1-6,9-10,14,16H,7-8,11-12,21H2,(H,22,24)(H,23,25)
InChIKeyMMQLXDSYMQAHIH-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.25
Rot. Bonds3

About N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (PubChem CID 119477085) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
PubChem CID119477085
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C20H22N4O3S/c21-14-7-11-16(12-8-14)23-20(25)13-5-9-15(10-6-13)22-19-17-3-1-2-4-18(17)28(26,27)24-19/h1-6,9-10,14,16H,7-8,11-12,21H2,(H,22,24)(H,23,25)
InChIKeyMMQLXDSYMQAHIH-UHFFFAOYSA-N
XLogP2.25
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.25
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-methylpiperidin-4-yl)benzamide
CID 120557400
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide
CID 124845671
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
N-[cyclopentyl(thiophen-2-yl)methyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 46457317
N-(2-amino-2-oxo-1-phenylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55492519
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
CID 51932141
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 55815738
N-[2-(2,3-dichlorophenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55866596
(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 47590217
[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55518345

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (CID 119477085) is N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is NC1CCC(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The InChIKey is MMQLXDSYMQAHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c21-14-7-11-16(12-8-14)23-20(25)13-5-9-15(10-6-13)22-19-17-3-1-2-4-18(17)28(26,27)24-19/h1-6,9-10,14,16H,7-8,11-12,21H2,(H,22,24)(H,23,25).
What are the key properties of N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide has a molecular weight of 398.49 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is sourced from PubChem (CID 119477085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).