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

C16H26N4O3S — CID 124670488

IUPAC(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
SMILESCSCC[C@@H](NC(C)=O)C(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C16H26N4O3S/c1-12(21)18-15(5-8-24-2)16(22)19-14-9-17-20(11-14)10-13-3-6-23-7-4-13/h9,11,13,15H,3-8,10H2,1-2H3,(H,18,21)(H,19,22)/t15-/m1/s1
InChIKeyJHGOIPGHSCYPSI-OAHLLOKOSA-N
MW354.48 g/mol
LogP1.51
Rot. Bonds8

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

(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide (PubChem CID 124670488) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
PubChem CID124670488
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
SMILESCSCC[C@@H](NC(C)=O)C(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C16H26N4O3S/c1-12(21)18-15(5-8-24-2)16(22)19-14-9-17-20(11-14)10-13-3-6-23-7-4-13/h9,11,13,15H,3-8,10H2,1-2H3,(H,18,21)(H,19,22)/t15-/m1/s1
InChIKeyJHGOIPGHSCYPSI-OAHLLOKOSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 121017001
2-ethyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622077
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea
CID 90622354
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid
CID 61018102
2-(2,5-dioxopyrrolidin-1-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]acetamide
CID 90622210
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
CID 90622375
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137
1-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]urea
CID 90622367
3-cyclohexyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]propanamide
CID 90622084
4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622120
(2R)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 124670470

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide?
The IUPAC name of (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide (CID 124670488) is (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide.
What is the SMILES notation for (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide?
The canonical SMILES for (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide is CSCC[C@@H](NC(C)=O)C(=O)Nc1cnn(CC2CCOCC2)c1.
What is the InChIKey of (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide?
The InChIKey is JHGOIPGHSCYPSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-12(21)18-15(5-8-24-2)16(22)19-14-9-17-20(11-14)10-13-3-6-23-7-4-13/h9,11,13,15H,3-8,10H2,1-2H3,(H,18,21)(H,19,22)/t15-/m1/s1.
What are the key properties of (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide?
(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide has a molecular weight of 354.48 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide is sourced from PubChem (CID 124670488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).