2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C23H22N4O2S3 — CID 24589907

IUPAC2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(C)Sc4nc(C)c(CC(N)=O)s4)cc3)sc2c1
InChIInChI=1S/C23H22N4O2S3/c1-12-4-9-17-19(10-12)31-22(27-17)15-5-7-16(8-6-15)26-21(29)14(3)30-23-25-13(2)18(32-23)11-20(24)28/h4-10,14H,11H2,1-3H3,(H2,24,28)(H,26,29)
InChIKeyAEEWVLRJJFJIHT-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.18
Rot. Bonds7

About 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 24589907) has the molecular formula C23H22N4O2S3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
PubChem CID24589907
Molecular FormulaC23H22N4O2S3
Molecular Weight482.66 g/mol
Exact Mass482.09
IUPAC Name2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(C)Sc4nc(C)c(CC(N)=O)s4)cc3)sc2c1
InChIInChI=1S/C23H22N4O2S3/c1-12-4-9-17-19(10-12)31-22(27-17)15-5-7-16(8-6-15)26-21(29)14(3)30-23-25-13(2)18(32-23)11-20(24)28/h4-10,14H,11H2,1-3H3,(H2,24,28)(H,26,29)
InChIKeyAEEWVLRJJFJIHT-UHFFFAOYSA-N
XLogP5.18
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 46683483
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CID 8020095
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 112786193
2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 42885729
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CID 24589910
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
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CID 82030663
2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 46683509
(2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25353707
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 19533316
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The IUPAC name of 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 24589907) is 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)C(C)Sc4nc(C)c(CC(N)=O)s4)cc3)sc2c1.
What is the InChIKey of 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The InChIKey is AEEWVLRJJFJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S3/c1-12-4-9-17-19(10-12)31-22(27-17)15-5-7-16(8-6-15)26-21(29)14(3)30-23-25-13(2)18(32-23)11-20(24)28/h4-10,14H,11H2,1-3H3,(H2,24,28)(H,26,29).
What are the key properties of 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 482.66 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 24589907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).