N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C15H25N3O2S — CID 111597045

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCC1(O)CCSC1
InChIInChI=1S/C15H25N3O2S/c1-10(7-13-11(2)17-18(4)12(13)3)14(19)16-8-15(20)5-6-21-9-15/h10,20H,5-9H2,1-4H3,(H,16,19)
InChIKeyAJSPCCITWOTCKC-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.20
Rot. Bonds5

About N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 111597045) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID111597045
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCC1(O)CCSC1
InChIInChI=1S/C15H25N3O2S/c1-10(7-13-11(2)17-18(4)12(13)3)14(19)16-8-15(20)5-6-21-9-15/h10,20H,5-9H2,1-4H3,(H,16,19)
InChIKeyAJSPCCITWOTCKC-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170957
2-cyclopropyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 119213844
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
(2S)-2-methyl-N-(1-methylpiperidin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95778785
1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 111597052
(2R)-N'-[2-(1-adamantyl)acetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
CID 95777128
N-(2-amino-2-phenylethyl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119529693
2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119394606
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
CID 119165575
N-[2-(aminomethyl)cyclohexyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119612567
methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate
CID 99793754

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 111597045) is N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CC(C)C(=O)NCC1(O)CCSC1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is AJSPCCITWOTCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-10(7-13-11(2)17-18(4)12(13)3)14(19)16-8-15(20)5-6-21-9-15/h10,20H,5-9H2,1-4H3,(H,16,19).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 311.45 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 111597045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).