2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

C18H16ClN7OS2 — CID 166922524

IUPAC2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESNn1c(CCc2cccnc2)nnc1SCC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H16ClN7OS2/c19-12-4-5-13-14(8-12)29-17(22-13)23-16(27)10-28-18-25-24-15(26(18)20)6-3-11-2-1-7-21-9-11/h1-2,4-5,7-9H,3,6,10,20H2,(H,22,23,27)
InChIKeyQLZAYDIAJKAUCQ-UHFFFAOYSA-N
MW445.96 g/mol
LogP3.17
Rot. Bonds7

About 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 166922524) has the molecular formula C18H16ClN7OS2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
PubChem CID166922524
Molecular FormulaC18H16ClN7OS2
Molecular Weight445.96 g/mol
Exact Mass445.05
IUPAC Name2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESNn1c(CCc2cccnc2)nnc1SCC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H16ClN7OS2/c19-12-4-5-13-14(8-12)29-17(22-13)23-16(27)10-28-18-25-24-15(26(18)20)6-3-11-2-1-7-21-9-11/h1-2,4-5,7-9H,3,6,10,20H2,(H,22,23,27)
InChIKeyQLZAYDIAJKAUCQ-UHFFFAOYSA-N
XLogP3.17
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 112794492
N-(1,3-benzothiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1398633
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7388049
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29173039
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 31805703
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
CID 2075016
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856798
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7388092
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 4054505
N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150204

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (CID 166922524) is 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is Nn1c(CCc2cccnc2)nnc1SCC(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is QLZAYDIAJKAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7OS2/c19-12-4-5-13-14(8-12)29-17(22-13)23-16(27)10-28-18-25-24-15(26(18)20)6-3-11-2-1-7-21-9-11/h1-2,4-5,7-9H,3,6,10,20H2,(H,22,23,27).
What are the key properties of 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 445.96 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 166922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).