N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C22H25N3O4S — CID 31592558

IUPACN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H25N3O4S/c26-21(11-14-25-22(27)19-5-1-2-6-20(19)30(25,28)29)23-15-17-7-9-18(10-8-17)16-24-12-3-4-13-24/h1-2,5-10H,3-4,11-16H2,(H,23,26)
InChIKeyIXZJIHWDOLTBNB-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.13
Rot. Bonds7

About N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 31592558) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID31592558
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H25N3O4S/c26-21(11-14-25-22(27)19-5-1-2-6-20(19)30(25,28)29)23-15-17-7-9-18(10-8-17)16-24-12-3-4-13-24/h1-2,5-10H,3-4,11-16H2,(H,23,26)
InChIKeyIXZJIHWDOLTBNB-UHFFFAOYSA-N
XLogP2.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide
CID 122186715
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31642687
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 17466380
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 24550650
3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46766988
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-(2-oxo-1-pyridinyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24643030
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 95244146
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858

Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 31592558) is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is IXZJIHWDOLTBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-21(11-14-25-22(27)19-5-1-2-6-20(19)30(25,28)29)23-15-17-7-9-18(10-8-17)16-24-12-3-4-13-24/h1-2,5-10H,3-4,11-16H2,(H,23,26).
What are the key properties of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 427.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 31592558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).