N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C18H20N6O2S2 — CID 56578316

IUPACN-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCn1c(CCNC(=O)Cc2csc(NC(=O)c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C18H20N6O2S2/c1-2-24-14(22-23-18(24)27)8-9-19-15(25)10-13-11-28-17(20-13)21-16(26)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,19,25)(H,23,27)(H,20,21,26)
InChIKeyNZRXACHLKKWJSX-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.57
Rot. Bonds8

About N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 56578316) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID56578316
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC NameN-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCn1c(CCNC(=O)Cc2csc(NC(=O)c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C18H20N6O2S2/c1-2-24-14(22-23-18(24)27)8-9-19-15(25)10-13-11-28-17(20-13)21-16(26)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,19,25)(H,23,27)(H,20,21,26)
InChIKeyNZRXACHLKKWJSX-UHFFFAOYSA-N
XLogP2.57
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 56576272
N-[4-[2-(ethoxyamino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18169150
N-[4-[2-[3-(N-ethylanilino)propylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18137460
N-[4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18135510
N-[2-[[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 39192369
ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18139411
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 20930709
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
N-[4-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 56576567
N-[4-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
CID 42208483
3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46579335
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 56578350

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 56578316) is N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is CCn1c(CCNC(=O)Cc2csc(NC(=O)c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is NZRXACHLKKWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-2-24-14(22-23-18(24)27)8-9-19-15(25)10-13-11-28-17(20-13)21-16(26)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,19,25)(H,23,27)(H,20,21,26).
What are the key properties of N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 56578316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).