N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C17H23N3O4S — CID 119567891

IUPACN-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NC3(CN)CCCC3)cc2S1(=O)=O
InChIInChI=1S/C17H23N3O4S/c1-11(2)20-16(22)13-6-5-12(9-14(13)25(20,23)24)15(21)19-17(10-18)7-3-4-8-17/h5-6,9,11H,3-4,7-8,10,18H2,1-2H3,(H,19,21)
InChIKeyUUXLIQQNYAJVKS-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.24
Rot. Bonds4

About N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 119567891) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID119567891
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NC3(CN)CCCC3)cc2S1(=O)=O
InChIInChI=1S/C17H23N3O4S/c1-11(2)20-16(22)13-6-5-12(9-14(13)25(20,23)24)15(21)19-17(10-18)7-3-4-8-17/h5-6,9,11H,3-4,7-8,10,18H2,1-2H3,(H,19,21)
InChIKeyUUXLIQQNYAJVKS-UHFFFAOYSA-N
XLogP1.24
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119599882
N-(1-aminohexan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119668157
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
CID 55865340
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
CID 55822548
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119393951
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55876661
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 56829370

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 119567891) is N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)NC3(CN)CCCC3)cc2S1(=O)=O.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is UUXLIQQNYAJVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-11(2)20-16(22)13-6-5-12(9-14(13)25(20,23)24)15(21)19-17(10-18)7-3-4-8-17/h5-6,9,11H,3-4,7-8,10,18H2,1-2H3,(H,19,21).
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 119567891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).