N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

C18H21N7O2S2 — CID 6495273

IUPACN-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nnc(C)s1
InChIInChI=1S/C18H21N7O2S2/c1-4-25-14(9-19-16(27)13-7-5-6-11(2)8-13)22-24-18(25)28-10-15(26)20-17-23-21-12(3)29-17/h5-8H,4,9-10H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyGUTOWVFGTUCKAP-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.43
Rot. Bonds8

About N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 6495273) has the molecular formula C18H21N7O2S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID6495273
Molecular FormulaC18H21N7O2S2
Molecular Weight431.55 g/mol
Exact Mass431.12
IUPAC NameN-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nnc(C)s1
InChIInChI=1S/C18H21N7O2S2/c1-4-25-14(9-19-16(27)13-7-5-6-11(2)8-13)22-24-18(25)28-10-15(26)20-17-23-21-12(3)29-17/h5-8H,4,9-10H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyGUTOWVFGTUCKAP-UHFFFAOYSA-N
XLogP2.43
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 6495273) is N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nnc(C)s1.
What is the InChIKey of N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is GUTOWVFGTUCKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S2/c1-4-25-14(9-19-16(27)13-7-5-6-11(2)8-13)22-24-18(25)28-10-15(26)20-17-23-21-12(3)29-17/h5-8H,4,9-10H2,1-3H3,(H,19,27)(H,20,23,26).
What are the key properties of N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 431.55 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 6495273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).