N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide

C21H28FN5O3S — CID 25238852

IUPACN-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)N2CCOCC2)nnc1C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C21H28FN5O3S/c1-4-27-19(18(14(2)3)23-20(29)15-7-5-6-8-16(15)22)24-25-21(27)31-13-17(28)26-9-11-30-12-10-26/h5-8,14,18H,4,9-13H2,1-3H3,(H,23,29)
InChIKeyIANQMUQCDPLCPC-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.52
Rot. Bonds8

About N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide

N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide (PubChem CID 25238852) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide
PubChem CID25238852
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC NameN-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)N2CCOCC2)nnc1C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C21H28FN5O3S/c1-4-27-19(18(14(2)3)23-20(29)15-7-5-6-8-16(15)22)24-25-21(27)31-13-17(28)26-9-11-30-12-10-26/h5-8,14,18H,4,9-13H2,1-3H3,(H,23,29)
InChIKeyIANQMUQCDPLCPC-UHFFFAOYSA-N
XLogP2.52
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide with MolForge

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Related Compounds

2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 43867565
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126349144
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126363782
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157415
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221
N-[(1R)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 124549354
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 2220049
N-[1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 6495259
2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 3923540
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3971533
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126368381
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867577

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide?
The IUPAC name of N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide (CID 25238852) is N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide is CCn1c(SCC(=O)N2CCOCC2)nnc1C(NC(=O)c1ccccc1F)C(C)C.
What is the InChIKey of N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide?
The InChIKey is IANQMUQCDPLCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-4-27-19(18(14(2)3)23-20(29)15-7-5-6-8-16(15)22)24-25-21(27)31-13-17(28)26-9-11-30-12-10-26/h5-8,14,18H,4,9-13H2,1-3H3,(H,23,29).
What are the key properties of N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide?
N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide has a molecular weight of 449.55 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-fluorobenzamide is sourced from PubChem (CID 25238852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).