N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H24ClN5O2S — CID 84894913

IUPACN-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2cc(Cl)ccc2C)nnc1N1CCOCC1
InChIInChI=1S/C18H24ClN5O2S/c1-4-24-17(23-7-9-26-10-8-23)21-22-18(24)27-13(3)16(25)20-15-11-14(19)6-5-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,25)
InChIKeyKLPNCLKHABEBON-UHFFFAOYSA-N
MW409.94 g/mol
LogP3.22
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 84894913) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID84894913
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2cc(Cl)ccc2C)nnc1N1CCOCC1
InChIInChI=1S/C18H24ClN5O2S/c1-4-24-17(23-7-9-26-10-8-23)21-22-18(24)27-13(3)16(25)20-15-11-14(19)6-5-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,25)
InChIKeyKLPNCLKHABEBON-UHFFFAOYSA-N
XLogP3.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992292
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8992355
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 8838428
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8838463
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 74637383
(2S)-N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739831
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9378626
4-[[(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 8838425
(2R)-N-(4-cyanophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8838432
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826083
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8946089

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 84894913) is N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2cc(Cl)ccc2C)nnc1N1CCOCC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is KLPNCLKHABEBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-4-24-17(23-7-9-26-10-8-23)21-22-18(24)27-13(3)16(25)20-15-11-14(19)6-5-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3,(H,20,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 409.94 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 84894913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).