N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H16N6O2S2 — CID 7895314

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C)sc2c1
InChIInChI=1S/C18H16N6O2S2/c1-24-16(11-5-7-19-8-6-11)22-23-18(24)27-10-15(25)21-17-20-13-4-3-12(26-2)9-14(13)28-17/h3-9H,10H2,1-2H3,(H,20,21,25)
InChIKeyOAMHHKGSCWPKDN-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.23
Rot. Bonds6

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7895314) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7895314
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C)sc2c1
InChIInChI=1S/C18H16N6O2S2/c1-24-16(11-5-7-19-8-6-11)22-23-18(24)27-10-15(25)21-17-20-13-4-3-12(26-2)9-14(13)28-17/h3-9H,10H2,1-2H3,(H,20,21,25)
InChIKeyOAMHHKGSCWPKDN-UHFFFAOYSA-N
XLogP3.23
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 23931404
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5038708
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
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-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 23971278
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24523677
2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 5017044
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3186603
N-(1,3-benzothiazol-2-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43812907
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121315655
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 25238927

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7895314) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OAMHHKGSCWPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-24-16(11-5-7-19-8-6-11)22-23-18(24)27-10-15(25)21-17-20-13-4-3-12(26-2)9-14(13)28-17/h3-9H,10H2,1-2H3,(H,20,21,25).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 412.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7895314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).