2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

C22H29N5O2S2 — CID 6500207

IUPAC2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(C)c(OCc2nnc(SC(C)C(=O)Nc3nc(C)c(C)s3)n2C(C)C)c1
InChIInChI=1S/C22H29N5O2S2/c1-12(2)27-19(11-29-18-10-13(3)8-9-14(18)4)25-26-22(27)31-17(7)20(28)24-21-23-15(5)16(6)30-21/h8-10,12,17H,11H2,1-7H3,(H,23,24,28)
InChIKeySQUIOMBPRZUPHR-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.25
Rot. Bonds8

About 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (PubChem CID 6500207) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
PubChem CID6500207
Molecular FormulaC22H29N5O2S2
Molecular Weight459.64 g/mol
Exact Mass459.18
IUPAC Name2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(C)c(OCc2nnc(SC(C)C(=O)Nc3nc(C)c(C)s3)n2C(C)C)c1
InChIInChI=1S/C22H29N5O2S2/c1-12(2)27-19(11-29-18-10-13(3)8-9-14(18)4)25-26-22(27)31-17(7)20(28)24-21-23-15(5)16(6)30-21/h8-10,12,17H,11H2,1-7H3,(H,23,24,28)
InChIKeySQUIOMBPRZUPHR-UHFFFAOYSA-N
XLogP5.25
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487042
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41020209
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41003008
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487036
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43866817
(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 41003037
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17019292
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407264
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487083
(2R)-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 40990824
(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008061
N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6497723

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (CID 6500207) is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is Cc1ccc(C)c(OCc2nnc(SC(C)C(=O)Nc3nc(C)c(C)s3)n2C(C)C)c1.
What is the InChIKey of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is SQUIOMBPRZUPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-12(2)27-19(11-29-18-10-13(3)8-9-14(18)4)25-26-22(27)31-17(7)20(28)24-21-23-15(5)16(6)30-21/h8-10,12,17H,11H2,1-7H3,(H,23,24,28).
What are the key properties of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 459.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 6500207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).