4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid

C34H39N5O4S — CID 91166202

IUPAC4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid
SMILESO=C(NCCCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C34H39N5O4S/c40-31(27-17-22-39(23-18-27)34(42)43)35-20-9-10-21-38(33(41)37-32-36-29-15-7-8-16-30(29)44-32)24-19-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,27-28H,9-10,17-24H2,(H,35,40)(H,42,43)(H,36,37,41)
InChIKeyHPWUTTNNTKMBSL-UHFFFAOYSA-N
MW613.78 g/mol
LogP6.64
Rot. Bonds12

About 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid

4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 91166202) has the molecular formula C34H39N5O4S and a molecular weight of 613.78 g/mol. Its IUPAC name is 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID91166202
Molecular FormulaC34H39N5O4S
Molecular Weight613.78 g/mol
Exact Mass613.27
IUPAC Name4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid
SMILESO=C(NCCCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C34H39N5O4S/c40-31(27-17-22-39(23-18-27)34(42)43)35-20-9-10-21-38(33(41)37-32-36-29-15-7-8-16-30(29)44-32)24-19-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,27-28H,9-10,17-24H2,(H,35,40)(H,42,43)(H,36,37,41)
InChIKeyHPWUTTNNTKMBSL-UHFFFAOYSA-N
XLogP6.64
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid 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

3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid
CID 59729054
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea
CID 24851944
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea
CID 74333477
3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide
CID 24852200
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea
CID 24852534
3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea
CID 24852870
N-(1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26251597
N-(1,3-benzothiazol-2-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 8882216
N-(3,3-diphenylpropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611269
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid (CID 91166202) is 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid is O=C(NCCCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is HPWUTTNNTKMBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4S/c40-31(27-17-22-39(23-18-27)34(42)43)35-20-9-10-21-38(33(41)37-32-36-29-15-7-8-16-30(29)44-32)24-19-28(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,27-28H,9-10,17-24H2,(H,35,40)(H,42,43)(H,36,37,41).
What are the key properties of 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid?
4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 613.78 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91166202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).