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

C18H21N7O2S2 — CID 6495245

IUPACN-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3)n2C)s1
InChIInChI=1S/C18H21N7O2S2/c1-4-14-21-23-17(29-14)20-13(26)10-28-18-24-22-15(25(18)3)11(2)19-16(27)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyADUCVYMXGQBWHQ-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.45
Rot. Bonds8

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

N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6495245) has the molecular formula C18H21N7O2S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID6495245
Molecular FormulaC18H21N7O2S2
Molecular Weight431.55 g/mol
Exact Mass431.12
IUPAC NameN-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3)n2C)s1
InChIInChI=1S/C18H21N7O2S2/c1-4-14-21-23-17(29-14)20-13(26)10-28-18-24-22-15(25(18)3)11(2)19-16(27)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyADUCVYMXGQBWHQ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6495245) is N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3)n2C)s1.
What is the InChIKey of N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is ADUCVYMXGQBWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S2/c1-4-14-21-23-17(29-14)20-13(26)10-28-18-24-22-15(25(18)3)11(2)19-16(27)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,27)(H,20,23,26).
What are the key properties of N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 431.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6495245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).