N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide

C17H27N5O4S — CID 8561950

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N[C@](C)(C#N)C(C)C)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H27N5O4S/c1-12(2)17(5,11-18)19-15(23)10-22-14(4)16(13(3)20-22)27(24,25)21-6-8-26-9-7-21/h12H,6-10H2,1-5H3,(H,19,23)/t17-/m1/s1
InChIKeyRARXEQGZNVCIDW-QGZVFWFLSA-N
MW397.50 g/mol
LogP0.58
Rot. Bonds6

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide (PubChem CID 8561950) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide
PubChem CID8561950
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N[C@](C)(C#N)C(C)C)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H27N5O4S/c1-12(2)17(5,11-18)19-15(23)10-22-14(4)16(13(3)20-22)27(24,25)21-6-8-26-9-7-21/h12H,6-10H2,1-5H3,(H,19,23)/t17-/m1/s1
InChIKeyRARXEQGZNVCIDW-QGZVFWFLSA-N
XLogP0.58
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide (CID 8561950) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide is Cc1nn(CC(=O)N[C@](C)(C#N)C(C)C)c(C)c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide?
The InChIKey is RARXEQGZNVCIDW-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-12(2)17(5,11-18)19-15(23)10-22-14(4)16(13(3)20-22)27(24,25)21-6-8-26-9-7-21/h12H,6-10H2,1-5H3,(H,19,23)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide is sourced from PubChem (CID 8561950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).