N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide

C29H31N3O3S — CID 43998597

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C29H31N3O3S/c1-2-35-25-10-6-11-26-27(25)30-29(36-26)32(17-7-16-31-18-20-34-21-19-31)28(33)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-6,8-15H,2,7,16-21H2,1H3
InChIKeyJAKXDCRCIQUHSD-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.73
Rot. Bonds9

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide (PubChem CID 43998597) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
PubChem CID43998597
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C29H31N3O3S/c1-2-35-25-10-6-11-26-27(25)30-29(36-26)32(17-7-16-31-18-20-34-21-19-31)28(33)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-6,8-15H,2,7,16-21H2,1H3
InChIKeyJAKXDCRCIQUHSD-UHFFFAOYSA-N
XLogP5.73
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615556
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581651
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069223
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
CID 43998630
4-acetyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137573
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998599
3-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069202
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069208
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998600
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 29069356
4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998610
5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29069264

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide (CID 43998597) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide is CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide?
The InChIKey is JAKXDCRCIQUHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-2-35-25-10-6-11-26-27(25)30-29(36-26)32(17-7-16-31-18-20-34-21-19-31)28(33)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-6,8-15H,2,7,16-21H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide has a molecular weight of 501.65 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide is sourced from PubChem (CID 43998597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).