N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

C26H27N3O2S2 — CID 41318836

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(OC)cc3)nc12
InChIInChI=1S/C26H27N3O2S2/c1-3-20-8-4-9-23-25(20)28-26(33-23)29(18-19-7-5-15-27-17-19)24(30)10-6-16-32-22-13-11-21(31-2)12-14-22/h4-5,7-9,11-15,17H,3,6,10,16,18H2,1-2H3
InChIKeyOCUWGRSKKUNPCQ-UHFFFAOYSA-N
MW477.66 g/mol
LogP6.37
Rot. Bonds10

About N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41318836) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID41318836
Molecular FormulaC26H27N3O2S2
Molecular Weight477.66 g/mol
Exact Mass477.15
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCCc1cccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(OC)cc3)nc12
InChIInChI=1S/C26H27N3O2S2/c1-3-20-8-4-9-23-25(20)28-26(33-23)29(18-19-7-5-15-27-17-19)24(30)10-6-16-32-22-13-11-21(31-2)12-14-22/h4-5,7-9,11-15,17H,3,6,10,16,18H2,1-2H3
InChIKeyOCUWGRSKKUNPCQ-UHFFFAOYSA-N
XLogP6.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41086678
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318810
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937642
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318797
4-(4-chlorophenyl)sulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318923
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41318933
4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 43965792
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318848
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 16813081
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319131

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 41318836) is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is CCc1cccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(OC)cc3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is OCUWGRSKKUNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-3-20-8-4-9-23-25(20)28-26(33-23)29(18-19-7-5-15-27-17-19)24(30)10-6-16-32-22-13-11-21(31-2)12-14-22/h4-5,7-9,11-15,17H,3,6,10,16,18H2,1-2H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 477.66 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41318836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).