N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide

C25H25N3OS2 — CID 41319173

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCCSc3ccccc3)nc12
InChIInChI=1S/C25H25N3OS2/c1-18-12-13-19(2)24-23(18)27-25(31-24)28(17-20-8-6-14-26-16-20)22(29)11-7-15-30-21-9-4-3-5-10-21/h3-6,8-10,12-14,16H,7,11,15,17H2,1-2H3
InChIKeyJOVBGAUUUMUNIB-UHFFFAOYSA-N
MW447.63 g/mol
LogP6.41
Rot. Bonds8

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41319173) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID41319173
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCCSc3ccccc3)nc12
InChIInChI=1S/C25H25N3OS2/c1-18-12-13-19(2)24-23(18)27-25(31-24)28(17-20-8-6-14-26-16-20)22(29)11-7-15-30-21-9-4-3-5-10-21/h3-6,8-10,12-14,16H,7,11,15,17H2,1-2H3
InChIKeyJOVBGAUUUMUNIB-UHFFFAOYSA-N
XLogP6.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 56.41
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-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 41117785
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318810
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319152
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319484
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319131
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41117798
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41086678
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318836
4-(4-chlorophenyl)sulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318923

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 41319173) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide is Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCCSc3ccccc3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is JOVBGAUUUMUNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-18-12-13-19(2)24-23(18)27-25(31-24)28(17-20-8-6-14-26-16-20)22(29)11-7-15-30-21-9-4-3-5-10-21/h3-6,8-10,12-14,16H,7,11,15,17H2,1-2H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 447.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41319173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).