(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide

C23H24N4O3S2 — CID 2460589

IUPAC(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1
InChIInChI=1S/C23H24N4O3S2/c1-5-30-17-11-12-18-19(13-17)32-23(24-18)31-15(3)21(28)25-20-14(2)26(4)27(22(20)29)16-9-7-6-8-10-16/h6-13,15H,5H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyANDZMZBXLVJHMG-HNNXBMFYSA-N
MW468.60 g/mol
LogP4.61
Rot. Bonds7

About (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide (PubChem CID 2460589) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide
PubChem CID2460589
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1
InChIInChI=1S/C23H24N4O3S2/c1-5-30-17-11-12-18-19(13-17)32-23(24-18)31-15(3)21(28)25-20-14(2)26(4)27(22(20)29)16-9-7-6-8-10-16/h6-13,15H,5H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyANDZMZBXLVJHMG-HNNXBMFYSA-N
XLogP4.61
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
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CID 23826470
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2394627
N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
CID 43027916
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 41095294
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CID 40730788
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
CID 1293447
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42984457
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430121
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46481547

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide (CID 2460589) is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide is CCOc1ccc2nc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1.
What is the InChIKey of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The InChIKey is ANDZMZBXLVJHMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-5-30-17-11-12-18-19(13-17)32-23(24-18)31-15(3)21(28)25-20-14(2)26(4)27(22(20)29)16-9-7-6-8-10-16/h6-13,15H,5H2,1-4H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide has a molecular weight of 468.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2460589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).