N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide

C18H22N4OS — CID 95300249

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide
SMILESCc1csc(-c2cccc(NCC(=O)N[C@](C)(C#N)C(C)C)c2)n1
InChIInChI=1S/C18H22N4OS/c1-12(2)18(4,11-19)22-16(23)9-20-15-7-5-6-14(8-15)17-21-13(3)10-24-17/h5-8,10,12,20H,9H2,1-4H3,(H,22,23)/t18-/m1/s1
InChIKeySDYQGJMXCJZHEK-GOSISDBHSA-N
MW342.47 g/mol
LogP3.58
Rot. Bonds6

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide (PubChem CID 95300249) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide
PubChem CID95300249
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide
SMILESCc1csc(-c2cccc(NCC(=O)N[C@](C)(C#N)C(C)C)c2)n1
InChIInChI=1S/C18H22N4OS/c1-12(2)18(4,11-19)22-16(23)9-20-15-7-5-6-14(8-15)17-21-13(3)10-24-17/h5-8,10,12,20H,9H2,1-4H3,(H,22,23)/t18-/m1/s1
InChIKeySDYQGJMXCJZHEK-GOSISDBHSA-N
XLogP3.58
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide (CID 95300249) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide is Cc1csc(-c2cccc(NCC(=O)N[C@](C)(C#N)C(C)C)c2)n1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide?
The InChIKey is SDYQGJMXCJZHEK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12(2)18(4,11-19)22-16(23)9-20-15-7-5-6-14(8-15)17-21-13(3)10-24-17/h5-8,10,12,20H,9H2,1-4H3,(H,22,23)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide has a molecular weight of 342.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide is sourced from PubChem (CID 95300249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).