4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

C26H26ClN3OS2 — CID 43965792

IUPAC4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C26H26ClN3OS2/c1-18(2)22-7-3-8-23-25(22)29-26(33-23)30(17-19-6-4-14-28-16-19)24(31)9-5-15-32-21-12-10-20(27)11-13-21/h3-4,6-8,10-14,16,18H,5,9,15,17H2,1-2H3
InChIKeyWBGGLLPUBMLQNF-UHFFFAOYSA-N
MW496.10 g/mol
LogP7.57
Rot. Bonds9

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

4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 43965792) has the molecular formula C26H26ClN3OS2 and a molecular weight of 496.10 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID43965792
Molecular FormulaC26H26ClN3OS2
Molecular Weight496.10 g/mol
Exact Mass495.12
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C26H26ClN3OS2/c1-18(2)22-7-3-8-23-25(22)29-26(33-23)30(17-19-6-4-14-28-16-19)24(31)9-5-15-32-21-12-10-20(27)11-13-21/h3-4,6-8,10-14,16,18H,5,9,15,17H2,1-2H3
InChIKeyWBGGLLPUBMLQNF-UHFFFAOYSA-N
XLogP7.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.10
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
4-(4-chlorophenyl)sulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318923
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318810
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318836
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 16939256
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117742
2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117738
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 41117785
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319484
4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 16841758
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 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 43965792) is 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is WBGGLLPUBMLQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3OS2/c1-18(2)22-7-3-8-23-25(22)29-26(33-23)30(17-19-6-4-14-28-16-19)24(31)9-5-15-32-21-12-10-20(27)11-13-21/h3-4,6-8,10-14,16,18H,5,9,15,17H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 496.10 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 43965792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).