N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

C21H20N4O3S — CID 162380275

IUPACN-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCOc1ccc2sc(N(Cc3cnc[nH]3)C(=O)CCOc3ccccc3)nc2c1
InChIInChI=1S/C21H20N4O3S/c1-27-17-7-8-19-18(11-17)24-21(29-19)25(13-15-12-22-14-23-15)20(26)9-10-28-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,23)
InChIKeyHPXYEOIRQKVABC-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.03
Rot. Bonds8

About N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (PubChem CID 162380275) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
PubChem CID162380275
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCOc1ccc2sc(N(Cc3cnc[nH]3)C(=O)CCOc3ccccc3)nc2c1
InChIInChI=1S/C21H20N4O3S/c1-27-17-7-8-19-18(11-17)24-21(29-19)25(13-15-12-22-14-23-15)20(26)9-10-28-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,23)
InChIKeyHPXYEOIRQKVABC-UHFFFAOYSA-N
XLogP4.03
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-fluoro-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-4-ylmethyl)propanamide
CID 162380437
4-cyano-N-(1H-imidazol-5-ylmethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 162380319
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 2449845
N-(1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-2-ylmethyl)propanamide
CID 18576666
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318952
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40983620
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride
CID 44930922
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40508231
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318951
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7511811
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 40700357

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (CID 162380275) is N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is COc1ccc2sc(N(Cc3cnc[nH]3)C(=O)CCOc3ccccc3)nc2c1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The InChIKey is HPXYEOIRQKVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-27-17-7-8-19-18(11-17)24-21(29-19)25(13-15-12-22-14-23-15)20(26)9-10-28-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,23).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide has a molecular weight of 408.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is sourced from PubChem (CID 162380275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).