1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide

C24H28N4O2S — CID 55859277

IUPAC1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(NC(=O)CCCc3nc4ccccc4s3)c2)CC1
InChIInChI=1S/C24H28N4O2S/c25-24(30)18-11-13-28(14-12-18)16-17-5-3-6-19(15-17)26-22(29)9-4-10-23-27-20-7-1-2-8-21(20)31-23/h1-3,5-8,15,18H,4,9-14,16H2,(H2,25,30)(H,26,29)
InChIKeyNPXFTMZDECZJRJ-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.95
Rot. Bonds8

About 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide

1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 55859277) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID55859277
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(NC(=O)CCCc3nc4ccccc4s3)c2)CC1
InChIInChI=1S/C24H28N4O2S/c25-24(30)18-11-13-28(14-12-18)16-17-5-3-6-19(15-17)26-22(29)9-4-10-23-27-20-7-1-2-8-21(20)31-23/h1-3,5-8,15,18H,4,9-14,16H2,(H2,25,30)(H,26,29)
InChIKeyNPXFTMZDECZJRJ-UHFFFAOYSA-N
XLogP3.95
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide 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

4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
CID 55782553
4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 56551795
1-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 31314077
3-(1,3-benzothiazol-2-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
CID 55387934
3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide
CID 32636652
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
1-[[3-[4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55767875
2-(aminomethyl)-N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119853111
4-(1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]butanamide
CID 46427440

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide (CID 55859277) is 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2cccc(NC(=O)CCCc3nc4ccccc4s3)c2)CC1.
What is the InChIKey of 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is NPXFTMZDECZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c25-24(30)18-11-13-28(14-12-18)16-17-5-3-6-19(15-17)26-22(29)9-4-10-23-27-20-7-1-2-8-21(20)31-23/h1-3,5-8,15,18H,4,9-14,16H2,(H2,25,30)(H,26,29).
What are the key properties of 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55859277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).