(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide

C18H26N4OS — CID 118784163

IUPAC(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C18H26N4OS/c1-13-10-14(2)22(20-13)16-7-5-6-15(11-16)12-21(3)18(23)17(19)8-9-24-4/h5-7,10-11,17H,8-9,12,19H2,1-4H3/t17-/m0/s1
InChIKeyKFSZNLLEDVMWCH-KRWDZBQOSA-N
MW346.50 g/mol
LogP2.53
Rot. Bonds7

About (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide

(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 118784163) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide
PubChem CID118784163
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C18H26N4OS/c1-13-10-14(2)22(20-13)16-7-5-6-15(11-16)12-21(3)18(23)17(19)8-9-24-4/h5-7,10-11,17H,8-9,12,19H2,1-4H3/t17-/m0/s1
InChIKeyKFSZNLLEDVMWCH-KRWDZBQOSA-N
XLogP2.53
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 61165636
(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
CID 126446033
(2R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 97186963
3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea
CID 125445042
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 104906974
(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
CID 119301215
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 121499311
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]acetamide
CID 97274352
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
CID 104907715
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea
CID 122569460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide (CID 118784163) is (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C)cc2C)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is KFSZNLLEDVMWCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-13-10-14(2)22(20-13)16-7-5-6-15(11-16)12-21(3)18(23)17(19)8-9-24-4/h5-7,10-11,17H,8-9,12,19H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 346.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 118784163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).