2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide

C21H23N5O2S2 — CID 138701281

IUPAC2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(-c2cnccn2)cc1)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C21H23N5O2S2/c1-13(2)19(18-12-29-21(25-18)26-30(28)16-7-8-16)20(27)24-15-5-3-14(4-6-15)17-11-22-9-10-23-17/h3-6,9-13,16,19H,7-8H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyZASZGHCEDQECCD-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide (PubChem CID 138701281) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide
PubChem CID138701281
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(-c2cnccn2)cc1)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C21H23N5O2S2/c1-13(2)19(18-12-29-21(25-18)26-30(28)16-7-8-16)20(27)24-15-5-3-14(4-6-15)17-11-22-9-10-23-17/h3-6,9-13,16,19H,7-8H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyZASZGHCEDQECCD-UHFFFAOYSA-N
XLogP4.22
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrimidin-5-ylphenyl)butanamide
CID 138701131
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)phenyl]acetamide
CID 155379041
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide
CID 138673665
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-(4-pyridin-4-ylphenyl)acetamide
CID 138701338
N-[4-(6-cyanopyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide
CID 138701239
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-(6-propoxypyrazin-2-yl)phenyl]propanamide
CID 155733973
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]butanoic acid
CID 138701111
2-[2-(cyclobutylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-(4-pyridin-3-ylphenyl)propanamide
CID 138701461
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide
CID 138701381
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
CID 138701509
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide
CID 155733998
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-(6-propan-2-yloxypyrazin-2-yl)-2-pyridinyl]propanamide
CID 138701191

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide (CID 138701281) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide is CC(C)C(C(=O)Nc1ccc(-c2cnccn2)cc1)c1csc(NS(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide?
The InChIKey is ZASZGHCEDQECCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-13(2)19(18-12-29-21(25-18)26-30(28)16-7-8-16)20(27)24-15-5-3-14(4-6-15)17-11-22-9-10-23-17/h3-6,9-13,16,19H,7-8H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide?
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide has a molecular weight of 441.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide is sourced from PubChem (CID 138701281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).