N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide

C21H22BrN3OS — CID 20886690

IUPACN-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
SMILESCC1CCN(c2nc3ccc(C(=O)NCc4cccc(Br)c4)cc3s2)CC1
InChIInChI=1S/C21H22BrN3OS/c1-14-7-9-25(10-8-14)21-24-18-6-5-16(12-19(18)27-21)20(26)23-13-15-3-2-4-17(22)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26)
InChIKeyUPFUVSDPPQLIOH-UHFFFAOYSA-N
MW444.40 g/mol
LogP5.23
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide

N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 20886690) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID20886690
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC NameN-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
SMILESCC1CCN(c2nc3ccc(C(=O)NCc4cccc(Br)c4)cc3s2)CC1
InChIInChI=1S/C21H22BrN3OS/c1-14-7-9-25(10-8-14)21-24-18-6-5-16(12-19(18)27-21)20(26)23-13-15-3-2-4-17(22)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26)
InChIKeyUPFUVSDPPQLIOH-UHFFFAOYSA-N
XLogP5.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-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

N-[(3-bromophenyl)methyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 20886712
2-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117090418
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 20889662
2-(4-methylpiperidin-1-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 20889684
1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 20886642
(4-benzylpiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-6-yl]methanone
CID 20889717
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
N-[(4-chlorophenyl)methyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 20889729
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166127568

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide (CID 20886690) is N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide is CC1CCN(c2nc3ccc(C(=O)NCc4cccc(Br)c4)cc3s2)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is UPFUVSDPPQLIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c1-14-7-9-25(10-8-14)21-24-18-6-5-16(12-19(18)27-21)20(26)23-13-15-3-2-4-17(22)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26).
What are the key properties of N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide?
N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 444.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20886690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).