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

C20H22N4O3S — CID 119566915

IUPACN-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESNCC1(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CCCC1
InChIInChI=1S/C20H22N4O3S/c21-13-20(11-3-4-12-20)23-19(25)14-7-9-15(10-8-14)22-18-16-5-1-2-6-17(16)28(26,27)24-18/h1-2,5-10H,3-4,11-13,21H2,(H,22,24)(H,23,25)
InChIKeyKTHCJCCODBPELB-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.25
Rot. Bonds4

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

N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (PubChem CID 119566915) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
PubChem CID119566915
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESNCC1(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CCCC1
InChIInChI=1S/C20H22N4O3S/c21-13-20(11-3-4-12-20)23-19(25)14-7-9-15(10-8-14)22-18-16-5-1-2-6-17(16)28(26,27)24-18/h1-2,5-10H,3-4,11-13,21H2,(H,22,24)(H,23,25)
InChIKeyKTHCJCCODBPELB-UHFFFAOYSA-N
XLogP2.25
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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-(Benzenesulfonyl-methyl-amino)-N-cyclopentyl-benzamide
CID 1106330
3-Carbamimidoyl-N-[(2''-sulfamoyl-biphenyl-4-ylcarbamoyl)-methyl]-benzamide
CID 9955475
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-fluoroanilino)propyl]-4-fluorobenzamide
CID 50908597
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-fluorobenzamide
CID 50908897
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide
CID 50908898
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-3-(trifluoromethyl)benzamide
CID 50908899
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide
CID 50908900
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-(trifluoromethyl)benzamide
CID 52941223
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-4-fluorobenzamide
CID 52943648
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-2-phenylacetamide
CID 52948439
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2-methylpropyl]-4-fluorobenzamide
CID 52949759
3-cyano-N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide
CID 52950023

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (CID 119566915) is N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is NCC1(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The InChIKey is KTHCJCCODBPELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c21-13-20(11-3-4-12-20)23-19(25)14-7-9-15(10-8-14)22-18-16-5-1-2-6-17(16)28(26,27)24-18/h1-2,5-10H,3-4,11-13,21H2,(H,22,24)(H,23,25).
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide has a molecular weight of 398.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is sourced from PubChem (CID 119566915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).