N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

C24H28ClN5O3S2 — CID 124545318

IUPACN-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](CCSC)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H28ClN5O3S2/c1-4-30-22(20(12-13-34-3)27-23(32)16-8-10-19(33-2)11-9-16)28-29-24(30)35-15-21(31)26-18-7-5-6-17(25)14-18/h5-11,14,20H,4,12-13,15H2,1-3H3,(H,26,31)(H,27,32)/t20-/m1/s1
InChIKeyRFDOWQMOIPMMNU-HXUWFJFHSA-N
MW534.11 g/mol
LogP4.91
Rot. Bonds12

About N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (PubChem CID 124545318) has the molecular formula C24H28ClN5O3S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
PubChem CID124545318
Molecular FormulaC24H28ClN5O3S2
Molecular Weight534.11 g/mol
Exact Mass533.13
IUPAC NameN-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](CCSC)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H28ClN5O3S2/c1-4-30-22(20(12-13-34-3)27-23(32)16-8-10-19(33-2)11-9-16)28-29-24(30)35-15-21(31)26-18-7-5-6-17(25)14-18/h5-11,14,20H,4,12-13,15H2,1-3H3,(H,26,31)(H,27,32)/t20-/m1/s1
InChIKeyRFDOWQMOIPMMNU-HXUWFJFHSA-N
XLogP4.91
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.11
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 4312983
N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124554169
N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 5184900
N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 5043050
N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 3393651
N-[(1S)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124544917
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1305542
N-[(1S)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124553814
N-[1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 4684699
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124554658
N-[2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3885763
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124525881

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (CID 124545318) is N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](CCSC)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The InChIKey is RFDOWQMOIPMMNU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28ClN5O3S2/c1-4-30-22(20(12-13-34-3)27-23(32)16-8-10-19(33-2)11-9-16)28-29-24(30)35-15-21(31)26-18-7-5-6-17(25)14-18/h5-11,14,20H,4,12-13,15H2,1-3H3,(H,26,31)(H,27,32)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide has a molecular weight of 534.11 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 124545318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).