2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid

C32H37N5O3S — CID 59729054

IUPAC2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C32H37N5O3S/c38-30(39)23-36-19-15-26(16-20-36)33-18-22-37(32(40)35-31-34-28-13-7-8-14-29(28)41-31)21-17-27(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-14,26-27,33H,15-23H2,(H,38,39)(H,34,35,40)
InChIKeyFDUSCVGFHIUAKG-UHFFFAOYSA-N
MW571.75 g/mol
LogP5.49
Rot. Bonds12

About 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid

2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid (PubChem CID 59729054) has the molecular formula C32H37N5O3S and a molecular weight of 571.75 g/mol. Its IUPAC name is 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid
PubChem CID59729054
Molecular FormulaC32H37N5O3S
Molecular Weight571.75 g/mol
Exact Mass571.26
IUPAC Name2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C32H37N5O3S/c38-30(39)23-36-19-15-26(16-20-36)33-18-22-37(32(40)35-31-34-28-13-7-8-14-29(28)41-31)21-17-27(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-14,26-27,33H,15-23H2,(H,38,39)(H,34,35,40)
InChIKeyFDUSCVGFHIUAKG-UHFFFAOYSA-N
XLogP5.49
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

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-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
4-[4-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]butylcarbamoyl]piperidine-1-carboxylic acid
CID 91166202
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-[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
1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
CID 73356416
3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea
CID 24852755
3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 11955189
(2R)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyl-2-phenylacetamide
CID 940434
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 71901166

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid (CID 59729054) is 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid?
The InChIKey is FDUSCVGFHIUAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3S/c38-30(39)23-36-19-15-26(16-20-36)33-18-22-37(32(40)35-31-34-28-13-7-8-14-29(28)41-31)21-17-27(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-14,26-27,33H,15-23H2,(H,38,39)(H,34,35,40).
What are the key properties of 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid?
2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid has a molecular weight of 571.75 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]ethylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 59729054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).