N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide

C19H28N4O3S — CID 119658559

IUPACN-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCC(C)C(N)CCN(C)C(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H28N4O3S/c1-13(2)15(20)10-12-22(3)19(24)16-8-6-11-23(16)18-14-7-4-5-9-17(14)27(25,26)21-18/h4-5,7,9,13,15-16H,6,8,10-12,20H2,1-3H3
InChIKeyFHJLOSJNMIWRRG-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.43
Rot. Bonds5

About N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide

N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 119658559) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
PubChem CID119658559
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
SMILESCC(C)C(N)CCN(C)C(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H28N4O3S/c1-13(2)15(20)10-12-22(3)19(24)16-8-6-11-23(16)18-14-7-4-5-9-17(14)27(25,26)21-18/h4-5,7,9,13,15-16H,6,8,10-12,20H2,1-3H3
InChIKeyFHJLOSJNMIWRRG-UHFFFAOYSA-N
XLogP1.43
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119653830
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 55942833
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 55943119
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide
CID 31363979
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 38274097
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 55937172
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 8950670
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
CID 9089978
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120818694
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396043

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide (CID 119658559) is N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide is CC(C)C(N)CCN(C)C(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FHJLOSJNMIWRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-13(2)15(20)10-12-22(3)19(24)16-8-6-11-23(16)18-14-7-4-5-9-17(14)27(25,26)21-18/h4-5,7,9,13,15-16H,6,8,10-12,20H2,1-3H3.
What are the key properties of N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide?
N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 119658559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).