(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide

C21H27N5O4S — CID 55940777

IUPAC(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)[C@H](C)NS(=O)(=O)c3c(C)noc3C)c2)n1
InChIInChI=1S/C21H27N5O4S/c1-13-9-14(2)26(23-13)12-19-8-6-7-18(10-19)11-22-21(27)16(4)25-31(28,29)20-15(3)24-30-17(20)5/h6-10,16,25H,11-12H2,1-5H3,(H,22,27)/t16-/m0/s1
InChIKeyPQMVRCXQOINCTJ-INIZCTEOSA-N
MW445.55 g/mol
LogP2.14
Rot. Bonds8

About (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide

(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 55940777) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
PubChem CID55940777
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)[C@H](C)NS(=O)(=O)c3c(C)noc3C)c2)n1
InChIInChI=1S/C21H27N5O4S/c1-13-9-14(2)26(23-13)12-19-8-6-7-18(10-19)11-22-21(27)16(4)25-31(28,29)20-15(3)24-30-17(20)5/h6-10,16,25H,11-12H2,1-5H3,(H,22,27)/t16-/m0/s1
InChIKeyPQMVRCXQOINCTJ-INIZCTEOSA-N
XLogP2.14
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]propanamide
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2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(methylamino)ethyl]propanamide
CID 119501278
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CID 23246044
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CID 120840932
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 51925027
(2R)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
CID 119243729
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 39996838
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide (CID 55940777) is (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide is Cc1cc(C)n(Cc2cccc(CNC(=O)[C@H](C)NS(=O)(=O)c3c(C)noc3C)c2)n1.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?
The InChIKey is PQMVRCXQOINCTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-13-9-14(2)26(23-13)12-19-8-6-7-18(10-19)11-22-21(27)16(4)25-31(28,29)20-15(3)24-30-17(20)5/h6-10,16,25H,11-12H2,1-5H3,(H,22,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide?
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 445.55 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 55940777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).