2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide

C29H29N5O3S2 — CID 23775455

IUPAC2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCc1ccc(OC(C)C(=O)NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1
InChIInChI=1S/C29H29N5O3S2/c1-4-20-13-15-21(16-14-20)37-19(2)28(36)30-17-26-31-32-29(33(26)3)38-18-27(35)34-22-9-5-7-11-24(22)39-25-12-8-6-10-23(25)34/h5-16,19H,4,17-18H2,1-3H3,(H,30,36)
InChIKeyNCMXWHAUKXNKNO-UHFFFAOYSA-N
MW559.72 g/mol
LogP5.38
Rot. Bonds9

About 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide

2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide (PubChem CID 23775455) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
PubChem CID23775455
Molecular FormulaC29H29N5O3S2
Molecular Weight559.72 g/mol
Exact Mass559.17
IUPAC Name2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCc1ccc(OC(C)C(=O)NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1
InChIInChI=1S/C29H29N5O3S2/c1-4-20-13-15-21(16-14-20)37-19(2)28(36)30-17-26-31-32-29(33(26)3)38-18-27(35)34-22-9-5-7-11-24(22)39-25-12-8-6-10-23(25)34/h5-16,19H,4,17-18H2,1-3H3,(H,30,36)
InChIKeyNCMXWHAUKXNKNO-UHFFFAOYSA-N
XLogP5.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161575
2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
CID 23889582
(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126177206
(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide
CID 126156816
(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126165063
(2R)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126163318
(2R)-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126157806
N-benzyl-2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638946
(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161558
(2S)-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126174945
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2089777
(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126176203

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide (CID 23775455) is 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide is CCc1ccc(OC(C)C(=O)NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
The InChIKey is NCMXWHAUKXNKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-4-20-13-15-21(16-14-20)37-19(2)28(36)30-17-26-31-32-29(33(26)3)38-18-27(35)34-22-9-5-7-11-24(22)39-25-12-8-6-10-23(25)34/h5-16,19H,4,17-18H2,1-3H3,(H,30,36).
What are the key properties of 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide?
2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide has a molecular weight of 559.72 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide is sourced from PubChem (CID 23775455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).