(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

C22H20Cl2N6O3S2 — CID 2087397

IUPAC(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
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2N)cc1OC
InChIInChI=1S/C22H20Cl2N6O3S2/c1-11(20(31)27-21-26-16(10-34-21)12-4-6-14(23)15(24)8-12)35-22-29-28-19(30(22)25)13-5-7-17(32-2)18(9-13)33-3/h4-11H,25H2,1-3H3,(H,26,27,31)/t11-/m0/s1
InChIKeyCVGJPCARGGPWPE-NSHDSACASA-N
MW551.48 g/mol
LogP5.23
Rot. Bonds8

About (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

(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 (PubChem CID 2087397) has the molecular formula C22H20Cl2N6O3S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2087397
Molecular FormulaC22H20Cl2N6O3S2
Molecular Weight551.48 g/mol
Exact Mass550.04
IUPAC Name(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
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2N)cc1OC
InChIInChI=1S/C22H20Cl2N6O3S2/c1-11(20(31)27-21-26-16(10-34-21)12-4-6-14(23)15(24)8-12)35-22-29-28-19(30(22)25)13-5-7-17(32-2)18(9-13)33-3/h4-11H,25H2,1-3H3,(H,26,27,31)/t11-/m0/s1
InChIKeyCVGJPCARGGPWPE-NSHDSACASA-N
XLogP5.23
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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)-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
(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
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 23772582
(2S)-2-amino-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide;hydrochloride
CID 119272131
2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
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2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23772536
2,3,4,5-tetrachloro-6-[[4-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
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CID 18895331

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2N)cc1OC.
What is the InChIKey of (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?
The InChIKey is CVGJPCARGGPWPE-NSHDSACASA-N. The full InChI is InChI=1S/C22H20Cl2N6O3S2/c1-11(20(31)27-21-26-16(10-34-21)12-4-6-14(23)15(24)8-12)35-22-29-28-19(30(22)25)13-5-7-17(32-2)18(9-13)33-3/h4-11H,25H2,1-3H3,(H,26,27,31)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 551.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2087397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).