(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C24H17Cl2N5OS3 — CID 2103628

IUPAC(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C24H17Cl2N5OS3/c1-14(22(32)28-23-27-19(13-34-23)15-9-10-17(25)18(26)12-15)35-24-30-29-21(20-8-5-11-33-20)31(24)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28,32)/t14-/m1/s1
InChIKeyZHXHKMUYLYTIDF-CQSZACIVSA-N
MW558.54 g/mol
LogP7.55
Rot. Bonds7

About (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2103628) has the molecular formula C24H17Cl2N5OS3 and a molecular weight of 558.54 g/mol. Its IUPAC name is (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2103628
Molecular FormulaC24H17Cl2N5OS3
Molecular Weight558.54 g/mol
Exact Mass557.00
IUPAC Name(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C24H17Cl2N5OS3/c1-14(22(32)28-23-27-19(13-34-23)15-9-10-17(25)18(26)12-15)35-24-30-29-21(20-8-5-11-33-20)31(24)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28,32)/t14-/m1/s1
InChIKeyZHXHKMUYLYTIDF-CQSZACIVSA-N
XLogP7.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112780024
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 2412896
(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2521377
(2S)-2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 2087397
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 42985551
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 23772582
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4013035
(2R)-N-cyclopentyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632233
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 23407024
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3548905
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2103628) is (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ZHXHKMUYLYTIDF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H17Cl2N5OS3/c1-14(22(32)28-23-27-19(13-34-23)15-9-10-17(25)18(26)12-15)35-24-30-29-21(20-8-5-11-33-20)31(24)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28,32)/t14-/m1/s1.
What are the key properties of (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 558.54 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2103628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).