(2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide

C13H22N4O2S — CID 77098104

IUPAC(2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
SMILESCCn1cc(CNC(=O)[C@H](CCSC)NC(C)=O)cn1
InChIInChI=1S/C13H22N4O2S/c1-4-17-9-11(8-15-17)7-14-13(19)12(5-6-20-3)16-10(2)18/h8-9,12H,4-7H2,1-3H3,(H,14,19)(H,16,18)/t12-/m0/s1
InChIKeySMHDWBYTWCXRLJ-LBPRGKRZSA-N
MW298.41 g/mol
LogP0.78
Rot. Bonds8

About (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide (PubChem CID 77098104) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
PubChem CID77098104
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
SMILESCCn1cc(CNC(=O)[C@H](CCSC)NC(C)=O)cn1
InChIInChI=1S/C13H22N4O2S/c1-4-17-9-11(8-15-17)7-14-13(19)12(5-6-20-3)16-10(2)18/h8-9,12H,4-7H2,1-3H3,(H,14,19)(H,16,18)/t12-/m0/s1
InChIKeySMHDWBYTWCXRLJ-LBPRGKRZSA-N
XLogP0.78
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115711495
N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine
CID 63966878
(1-ethylpyrazol-4-yl)methylurea
CID 131065199
(2S)-2-acetamido-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-methylsulfanylbutanamide
CID 91796522
N-ethyl-1-(1-ethylpyrazol-4-yl)-4-methylsulfanylbutan-2-amine
CID 105114746
(2R)-2-amino-N-(1-ethylpyrazol-4-yl)-4-methylsulfanylbutanamide
CID 104906984
(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 124670488
2-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19475319
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 22812625
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716
1-N,3-N,5-N-tris[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 59129591
4-methylsulfanyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]butanoic acid
CID 102563023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide (CID 77098104) is (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide is CCn1cc(CNC(=O)[C@H](CCSC)NC(C)=O)cn1.
What is the InChIKey of (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is SMHDWBYTWCXRLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-17-9-11(8-15-17)7-14-13(19)12(5-6-20-3)16-10(2)18/h8-9,12H,4-7H2,1-3H3,(H,14,19)(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 298.41 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(1-ethylpyrazol-4-yl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 77098104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).