(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

C23H27N5O3S — CID 40985078

IUPAC(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1C
InChIInChI=1S/C23H27N5O3S/c1-15-10-12-17(13-11-15)24-20(29)14-27(3)22(30)16(2)32-23-26-25-21(28(23)4)18-8-6-7-9-19(18)31-5/h6-13,16H,14H2,1-5H3,(H,24,29)/t16-/m1/s1
InChIKeyZGKNPFOUJIQQID-MRXNPFEDSA-N
MW453.57 g/mol
LogP3.38
Rot. Bonds8

About (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (PubChem CID 40985078) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
PubChem CID40985078
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1C
InChIInChI=1S/C23H27N5O3S/c1-15-10-12-17(13-11-15)24-20(29)14-27(3)22(30)16(2)32-23-26-25-21(28(23)4)18-8-6-7-9-19(18)31-5/h6-13,16H,14H2,1-5H3,(H,24,29)/t16-/m1/s1
InChIKeyZGKNPFOUJIQQID-MRXNPFEDSA-N
XLogP3.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 112782344
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897385
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888051
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7757164
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 112782360
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1163087
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 112782350
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7515663
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8687371
N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138480

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (CID 40985078) is (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is COc1ccccc1-c1nnc(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1C.
What is the InChIKey of (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The InChIKey is ZGKNPFOUJIQQID-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15-10-12-17(13-11-15)24-20(29)14-27(3)22(30)16(2)32-23-26-25-21(28(23)4)18-8-6-7-9-19(18)31-5/h6-13,16H,14H2,1-5H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide has a molecular weight of 453.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 40985078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).