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

C26H26N2O4S2 — CID 41325668

IUPACN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)N(Cc2ccccc2)c2nc3c(OC)ccc(OC)c3s2)cc1
InChIInChI=1S/C26H26N2O4S2/c1-30-19-9-11-20(12-10-19)33-16-15-23(29)28(17-18-7-5-4-6-8-18)26-27-24-21(31-2)13-14-22(32-3)25(24)34-26/h4-14H,15-17H2,1-3H3
InChIKeyXXXZWKLMNXPCFO-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.04
Rot. Bonds10

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

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 41325668) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID41325668
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)N(Cc2ccccc2)c2nc3c(OC)ccc(OC)c3s2)cc1
InChIInChI=1S/C26H26N2O4S2/c1-30-19-9-11-20(12-10-19)33-16-15-23(29)28(17-18-7-5-4-6-8-18)26-27-24-21(31-2)13-14-22(32-3)25(24)34-26/h4-14H,15-17H2,1-3H3
InChIKeyXXXZWKLMNXPCFO-UHFFFAOYSA-N
XLogP6.04
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325664
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41319296
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide
CID 41348672
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 30710884
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 43994729
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937670
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004732
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 43994732
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
CID 44931813
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026537
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41115421

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (CID 41325668) is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)N(Cc2ccccc2)c2nc3c(OC)ccc(OC)c3s2)cc1.
What is the InChIKey of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is XXXZWKLMNXPCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-30-19-9-11-20(12-10-19)33-16-15-23(29)28(17-18-7-5-4-6-8-18)26-27-24-21(31-2)13-14-22(32-3)25(24)34-26/h4-14H,15-17H2,1-3H3.
What are the key properties of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 494.64 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 41325668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).