3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide

C32H36N4O2S — CID 24852200

IUPAC3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide
SMILESO=C(CCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)NC1CCCCC1
InChIInChI=1S/C32H36N4O2S/c37-30(33-26-16-8-3-9-17-26)21-23-36(32(38)35-31-34-28-18-10-11-19-29(28)39-31)22-20-27(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-7,10-15,18-19,26-27H,3,8-9,16-17,20-23H2,(H,33,37)(H,34,35,38)
InChIKeyDTQWHXOUBOMHJI-UHFFFAOYSA-N
MW540.73 g/mol
LogP7.19
Rot. Bonds10

About 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide

3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide (PubChem CID 24852200) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide
PubChem CID24852200
Molecular FormulaC32H36N4O2S
Molecular Weight540.73 g/mol
Exact Mass540.26
IUPAC Name3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide
SMILESO=C(CCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)NC1CCCCC1
InChIInChI=1S/C32H36N4O2S/c37-30(33-26-16-8-3-9-17-26)21-23-36(32(38)35-31-34-28-18-10-11-19-29(28)39-31)22-20-27(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-7,10-15,18-19,26-27H,3,8-9,16-17,20-23H2,(H,33,37)(H,34,35,38)
InChIKeyDTQWHXOUBOMHJI-UHFFFAOYSA-N
XLogP7.19
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea
CID 24851944
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-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea
CID 24852534
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
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-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea
CID 24852870
N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
CID 16614965
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
(2R)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyl-2-phenylacetamide
CID 940434
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide (CID 24852200) is 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide is O=C(CCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1)NC1CCCCC1.
What is the InChIKey of 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide?
The InChIKey is DTQWHXOUBOMHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c37-30(33-26-16-8-3-9-17-26)21-23-36(32(38)35-31-34-28-18-10-11-19-29(28)39-31)22-20-27(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-7,10-15,18-19,26-27H,3,8-9,16-17,20-23H2,(H,33,37)(H,34,35,38).
What are the key properties of 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide?
3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide has a molecular weight of 540.73 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-ylcarbamoyl(3,3-diphenylpropyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 24852200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).