2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide

C16H26N4O3S — CID 121017001

IUPAC2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide
SMILESCSCCC(NC(C)=O)C(=O)Nc1cnn(CC2CCCCO2)c1
InChIInChI=1S/C16H26N4O3S/c1-12(21)18-15(6-8-24-2)16(22)19-13-9-17-20(10-13)11-14-5-3-4-7-23-14/h9-10,14-15H,3-8,11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyUEIDZMHBDQNMHV-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.65
Rot. Bonds8

About 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide

2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide (PubChem CID 121017001) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide
PubChem CID121017001
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide
SMILESCSCCC(NC(C)=O)C(=O)Nc1cnn(CC2CCCCO2)c1
InChIInChI=1S/C16H26N4O3S/c1-12(21)18-15(6-8-24-2)16(22)19-13-9-17-20(10-13)11-14-5-3-4-7-23-14/h9-10,14-15H,3-8,11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyUEIDZMHBDQNMHV-UHFFFAOYSA-N
XLogP1.65
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 124670488
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
3-(ethylamino)-2-methyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 62851309
tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129356138
(2S)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-2-phenylbutanamide
CID 129354476
2-amino-3,3-dimethyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 76887991
2-cyclopentylsulfanyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355659
2-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 121145156
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pentanamide
CID 121145145
2-cyclopentyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355562
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
CID 121016948

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide?
The IUPAC name of 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide (CID 121017001) is 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide.
What is the SMILES notation for 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide?
The canonical SMILES for 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide is CSCCC(NC(C)=O)C(=O)Nc1cnn(CC2CCCCO2)c1.
What is the InChIKey of 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide?
The InChIKey is UEIDZMHBDQNMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-12(21)18-15(6-8-24-2)16(22)19-13-9-17-20(10-13)11-14-5-3-4-7-23-14/h9-10,14-15H,3-8,11H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide?
2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide has a molecular weight of 354.48 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide is sourced from PubChem (CID 121017001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).