[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone

C19H20N4O3S — CID 119485568

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
SMILESNCC1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C1
InChIInChI=1S/C19H20N4O3S/c20-11-13-9-10-23(12-13)19(24)14-5-7-15(8-6-14)21-18-16-3-1-2-4-17(16)27(25,26)22-18/h1-8,13H,9-12,20H2,(H,21,22)
InChIKeyFRJKQNSTPZZZTI-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.67
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone (PubChem CID 119485568) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
PubChem CID119485568
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
SMILESNCC1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C1
InChIInChI=1S/C19H20N4O3S/c20-11-13-9-10-23(12-13)19(24)14-5-7-15(8-6-14)21-18-16-3-1-2-4-17(16)27(25,26)22-18/h1-8,13H,9-12,20H2,(H,21,22)
InChIKeyFRJKQNSTPZZZTI-UHFFFAOYSA-N
XLogP1.67
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone with MolForge

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Related Compounds

[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55518345
N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119477085
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
3-methylbutyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 37134520
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone
CID 143028594
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dichlorobenzamide
CID 119483979
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
N-(2-amino-2-oxo-1-phenylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55492519

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone (CID 119485568) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone is NCC1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The InChIKey is FRJKQNSTPZZZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c20-11-13-9-10-23(12-13)19(24)14-5-7-15(8-6-14)21-18-16-3-1-2-4-17(16)27(25,26)22-18/h1-8,13H,9-12,20H2,(H,21,22).
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone has a molecular weight of 384.46 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone is sourced from PubChem (CID 119485568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).