N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

C26H26N2O2S2 — CID 41325664

IUPACN-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)N(Cc2ccccc2)c2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C26H26N2O2S2/c1-18-15-19(2)25-23(16-18)27-26(32-25)28(17-20-7-5-4-6-8-20)24(29)13-14-31-22-11-9-21(30-3)10-12-22/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyHDHCMMASSPKIIL-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.64
Rot. Bonds8

About N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 41325664) has the molecular formula C26H26N2O2S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID41325664
Molecular FormulaC26H26N2O2S2
Molecular Weight462.64 g/mol
Exact Mass462.14
IUPAC NameN-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)N(Cc2ccccc2)c2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C26H26N2O2S2/c1-18-15-19(2)25-23(16-18)27-26(32-25)28(17-20-7-5-4-6-8-20)24(29)13-14-31-22-11-9-21(30-3)10-12-22/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyHDHCMMASSPKIIL-UHFFFAOYSA-N
XLogP6.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324681
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324687
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325668
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117768
N-benzyl-2-(4-chlorophenoxy)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41110637
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937660
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319152
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29151663
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 16813081
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927743
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026442
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318797

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (CID 41325664) is N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)N(Cc2ccccc2)c2nc3cc(C)cc(C)c3s2)cc1.
What is the InChIKey of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is HDHCMMASSPKIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S2/c1-18-15-19(2)25-23(16-18)27-26(32-25)28(17-20-7-5-4-6-8-20)24(29)13-14-31-22-11-9-21(30-3)10-12-22/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 462.64 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 41325664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).