(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H21N5O2S2 — CID 40990813

IUPAC(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1csc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-15-14-30-21(23-15)24-20(28)16(2)31-22-26-25-19(13-29-18-11-7-4-8-12-18)27(22)17-9-5-3-6-10-17/h3-12,14,16H,13H2,1-2H3,(H,23,24,28)/t16-/m0/s1
InChIKeyCSZDQWXECLKZBI-INIZCTEOSA-N
MW451.58 g/mol
LogP4.73
Rot. Bonds8

About (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40990813) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40990813
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1csc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-15-14-30-21(23-15)24-20(28)16(2)31-22-26-25-19(13-29-18-11-7-4-8-12-18)27(22)17-9-5-3-6-10-17/h3-12,14,16H,13H2,1-2H3,(H,23,24,28)/t16-/m0/s1
InChIKeyCSZDQWXECLKZBI-INIZCTEOSA-N
XLogP4.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
(2R)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008192
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
(2S)-N-(4-acetylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1136412
(2R)-N-(4-acetylphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40601477
(2R)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7438978
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369171
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 37018549
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40990813) is (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1csc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3)n2-c2ccccc2)n1.
What is the InChIKey of (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CSZDQWXECLKZBI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-15-14-30-21(23-15)24-20(28)16(2)31-22-26-25-19(13-29-18-11-7-4-8-12-18)27(22)17-9-5-3-6-10-17/h3-12,14,16H,13H2,1-2H3,(H,23,24,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 451.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40990813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).