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

C18H21N7O2S2 — CID 6495254

IUPACN-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C18H21N7O2S2/c1-4-25-15(11(2)19-16(27)13-8-6-5-7-9-13)22-24-18(25)28-10-14(26)20-17-23-21-12(3)29-17/h5-9,11H,4,10H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyYHXQGNOLOONXQG-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.68
Rot. Bonds8

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

N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6495254) has the molecular formula C18H21N7O2S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID6495254
Molecular FormulaC18H21N7O2S2
Molecular Weight431.55 g/mol
Exact Mass431.12
IUPAC NameN-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C18H21N7O2S2/c1-4-25-15(11(2)19-16(27)13-8-6-5-7-9-13)22-24-18(25)28-10-14(26)20-17-23-21-12(3)29-17/h5-9,11H,4,10H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyYHXQGNOLOONXQG-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6495254) is N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is YHXQGNOLOONXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S2/c1-4-25-15(11(2)19-16(27)13-8-6-5-7-9-13)22-24-18(25)28-10-14(26)20-17-23-21-12(3)29-17/h5-9,11H,4,10H2,1-3H3,(H,19,27)(H,20,23,26).
What are the key properties of N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 431.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6495254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).