4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C18H21ClN6O2S2 — CID 6497700

IUPAC4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN6O2S2/c1-3-25-15(11(2)21-16(27)12-4-6-13(19)7-5-12)23-24-18(25)29-10-14(26)22-17-20-8-9-28-17/h4-7,11H,3,8-10H2,1-2H3,(H,21,27)(H,20,22,26)
InChIKeyFPFSBRUFBNTUNB-UHFFFAOYSA-N
MW452.99 g/mol
LogP2.75
Rot. Bonds7

About 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6497700) has the molecular formula C18H21ClN6O2S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID6497700
Molecular FormulaC18H21ClN6O2S2
Molecular Weight452.99 g/mol
Exact Mass452.09
IUPAC Name4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN6O2S2/c1-3-25-15(11(2)21-16(27)12-4-6-13(19)7-5-12)23-24-18(25)29-10-14(26)22-17-20-8-9-28-17/h4-7,11H,3,8-10H2,1-2H3,(H,21,27)(H,20,22,26)
InChIKeyFPFSBRUFBNTUNB-UHFFFAOYSA-N
XLogP2.75
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
(4-chlorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 86274489
N-(2-{5-[(3,4-dichlorobenzyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide
CID 2213734
3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2224203
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
N-(1-{5-[(3,4-dichlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-3-methylbutyl)-2-thiophenecarboxamide
CID 2958279
N-({4-allyl-5-[(2,4-dichlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 2958781
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 4316236
N-[1-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6459481
N-[1-(5-Cyclopentylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-2-fluoro-benzamide
CID 6495947

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6497700) is 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is FPFSBRUFBNTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S2/c1-3-25-15(11(2)21-16(27)12-4-6-13(19)7-5-12)23-24-18(25)29-10-14(26)22-17-20-8-9-28-17/h4-7,11H,3,8-10H2,1-2H3,(H,21,27)(H,20,22,26).
What are the key properties of 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 452.99 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6497700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).