N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H21N7O2S — CID 6458525

IUPACN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1
InChIInChI=1S/C20H21N7O2S/c1-4-27-18(13-7-9-21-10-8-13)23-24-19(27)30-12-17(28)22-14-5-6-15-16(11-14)26(3)20(29)25(15)2/h5-11H,4,12H2,1-3H3,(H,22,28)
InChIKeyDADKJZNZOPSAEI-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.28
Rot. Bonds6

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6458525) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6458525
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1
InChIInChI=1S/C20H21N7O2S/c1-4-27-18(13-7-9-21-10-8-13)23-24-19(27)30-12-17(28)22-14-5-6-15-16(11-14)26(3)20(29)25(15)2/h5-11H,4,12H2,1-3H3,(H,22,28)
InChIKeyDADKJZNZOPSAEI-UHFFFAOYSA-N
XLogP2.28
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6458525) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1.
What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DADKJZNZOPSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-4-27-18(13-7-9-21-10-8-13)23-24-19(27)30-12-17(28)22-14-5-6-15-16(11-14)26(3)20(29)25(15)2/h5-11H,4,12H2,1-3H3,(H,22,28).
What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6458525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).