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

C23H20ClN3OS2 — CID 41086010

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
SMILESO=C(CCCSc1ccccc1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H20ClN3OS2/c24-19-11-6-12-20-22(19)26-23(30-20)27(16-17-8-4-5-14-25-17)21(28)13-7-15-29-18-9-2-1-3-10-18/h1-6,8-12,14H,7,13,15-16H2
InChIKeyXQAVIJFVPVBMAP-UHFFFAOYSA-N
MW454.02 g/mol
LogP6.45
Rot. Bonds8

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

N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 41086010) has the molecular formula C23H20ClN3OS2 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
PubChem CID41086010
Molecular FormulaC23H20ClN3OS2
Molecular Weight454.02 g/mol
Exact Mass453.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
SMILESO=C(CCCSc1ccccc1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H20ClN3OS2/c24-19-11-6-12-20-22(19)26-23(30-20)27(16-17-8-4-5-14-25-17)21(28)13-7-15-29-18-9-2-1-3-10-18/h1-6,8-12,14H,7,13,15-16H2
InChIKeyXQAVIJFVPVBMAP-UHFFFAOYSA-N
XLogP6.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 56.45
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-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
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-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086344
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 40697512
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576575
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
CID 41055534
N-(4-chloro-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 43987293
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41325600
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986700
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986752
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937551

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide (CID 41086010) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide is O=C(CCCSc1ccccc1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is XQAVIJFVPVBMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS2/c24-19-11-6-12-20-22(19)26-23(30-20)27(16-17-8-4-5-14-25-17)21(28)13-7-15-29-18-9-2-1-3-10-18/h1-6,8-12,14H,7,13,15-16H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 454.02 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 41086010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).