N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide

C15H25N3O2S — CID 97329970

IUPACN-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)C2(O)CCSCC2)n1
InChIInChI=1S/C15H25N3O2S/c1-11(10-18-13(3)8-12(2)17-18)9-16-14(19)15(20)4-6-21-7-5-15/h8,11,20H,4-7,9-10H2,1-3H3,(H,16,19)/t11-/m0/s1
InChIKeyIAFSJYCJLWGKAU-NSHDSACASA-N
MW311.45 g/mol
LogP1.51
Rot. Bonds5

About N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide

N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide (PubChem CID 97329970) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide
PubChem CID97329970
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)C2(O)CCSCC2)n1
InChIInChI=1S/C15H25N3O2S/c1-11(10-18-13(3)8-12(2)17-18)9-16-14(19)15(20)4-6-21-7-5-15/h8,11,20H,4-7,9-10H2,1-3H3,(H,16,19)/t11-/m0/s1
InChIKeyIAFSJYCJLWGKAU-NSHDSACASA-N
XLogP1.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430633
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
4-hydroxy-1-methyl-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide
CID 74231586
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 86995154
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51959587
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047921
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028953
(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028952
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 94031608
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide (CID 97329970) is N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide is Cc1cc(C)n(C[C@@H](C)CNC(=O)C2(O)CCSCC2)n1.
What is the InChIKey of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide?
The InChIKey is IAFSJYCJLWGKAU-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11(10-18-13(3)8-12(2)17-18)9-16-14(19)15(20)4-6-21-7-5-15/h8,11,20H,4-7,9-10H2,1-3H3,(H,16,19)/t11-/m0/s1.
What are the key properties of N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide?
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide has a molecular weight of 311.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide is sourced from PubChem (CID 97329970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).