N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide

C18H25N3O2S — CID 95327640

IUPACN-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
SMILESCC(C#N)CSc1ccccc1NC(=O)CN1CCC(CO)CC1
InChIInChI=1S/C18H25N3O2S/c1-14(10-19)13-24-17-5-3-2-4-16(17)20-18(23)11-21-8-6-15(12-22)7-9-21/h2-5,14-15,22H,6-9,11-13H2,1H3,(H,20,23)
InChIKeyLFTYAJDQEAFUCG-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.58
Rot. Bonds7

About N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide

N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide (PubChem CID 95327640) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
PubChem CID95327640
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
SMILESCC(C#N)CSc1ccccc1NC(=O)CN1CCC(CO)CC1
InChIInChI=1S/C18H25N3O2S/c1-14(10-19)13-24-17-5-3-2-4-16(17)20-18(23)11-21-8-6-15(12-22)7-9-21/h2-5,14-15,22H,6-9,11-13H2,1H3,(H,20,23)
InChIKeyLFTYAJDQEAFUCG-UHFFFAOYSA-N
XLogP2.58
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 86900806
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 111543814
2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]benzamide
CID 60968756
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538250
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 60768456
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 167769199
N-(3-chloro-2-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 47279950
1-[2-[2-(1-cyanopropan-2-ylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 75467392
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 95330552
N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 26666155
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 111543866

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide (CID 95327640) is N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide is CC(C#N)CSc1ccccc1NC(=O)CN1CCC(CO)CC1.
What is the InChIKey of N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide?
The InChIKey is LFTYAJDQEAFUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14(10-19)13-24-17-5-3-2-4-16(17)20-18(23)11-21-8-6-15(12-22)7-9-21/h2-5,14-15,22H,6-9,11-13H2,1H3,(H,20,23).
What are the key properties of N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide?
N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide has a molecular weight of 347.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 95327640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).