N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

C22H29N3O2S — CID 138385548

IUPACN-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CCc3sc(N4CCOCC4)nc3C2)c1
InChIInChI=1S/C22H29N3O2S/c1-16-4-2-5-17(14-16)6-3-9-23-21(26)18-7-8-20-19(15-18)24-22(28-20)25-10-12-27-13-11-25/h2,4-5,14,18H,3,6-13,15H2,1H3,(H,23,26)
InChIKeyXFSBKVRILLTZCW-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.14
Rot. Bonds6

About N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (PubChem CID 138385548) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
PubChem CID138385548
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(CCCNC(=O)C2CCc3sc(N4CCOCC4)nc3C2)c1
InChIInChI=1S/C22H29N3O2S/c1-16-4-2-5-17(14-16)6-3-9-23-21(26)18-7-8-20-19(15-18)24-22(28-20)25-10-12-27-13-11-25/h2,4-5,14,18H,3,6-13,15H2,1H3,(H,23,26)
InChIKeyXFSBKVRILLTZCW-UHFFFAOYSA-N
XLogP3.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-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

2-morpholin-4-yl-N-[2-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138385467
2-morpholin-4-yl-N-[(E)-3-phenylprop-2-enyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138380472
2-morpholin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138384777
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138382384
N-[(3-ethylimidazol-4-yl)methyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138386381
(5R)-2-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108789
N-benzyl-N-(2-hydroxyethyl)-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138384008
2-morpholin-4-yl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138808421
N-(1-carbamoylcyclopentyl)-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138384883
1-[2-(3-methylphenyl)acetyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 113003541
1-[(2,6-dichlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46774026
(2S)-1-methyl-N-[3-(3-methylphenyl)propyl]pyrrolidine-2-carboxamide
CID 131942484

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (CID 138385548) is N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is Cc1cccc(CCCNC(=O)C2CCc3sc(N4CCOCC4)nc3C2)c1.
What is the InChIKey of N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The InChIKey is XFSBKVRILLTZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16-4-2-5-17(14-16)6-3-9-23-21(26)18-7-8-20-19(15-18)24-22(28-20)25-10-12-27-13-11-25/h2,4-5,14,18H,3,6-13,15H2,1H3,(H,23,26).
What are the key properties of N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138385548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).