N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide

C13H18N2O2S — CID 111445795

IUPACN-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1ccncc1)NCC1(O)CCC1
InChIInChI=1S/C13H18N2O2S/c16-12(15-10-13(17)4-1-5-13)9-18-8-11-2-6-14-7-3-11/h2-3,6-7,17H,1,4-5,8-10H2,(H,15,16)
InChIKeyXENBCTDRPVPKTM-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.35
Rot. Bonds6

About N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide

N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide (PubChem CID 111445795) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
PubChem CID111445795
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1ccncc1)NCC1(O)CCC1
InChIInChI=1S/C13H18N2O2S/c16-12(15-10-13(17)4-1-5-13)9-18-8-11-2-6-14-7-3-11/h2-3,6-7,17H,1,4-5,8-10H2,(H,15,16)
InChIKeyXENBCTDRPVPKTM-UHFFFAOYSA-N
XLogP1.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375
1-[(1-hydroxycyclobutyl)methyl]-3-pyridin-4-ylurea
CID 111112659
2-benzylsulfanyl-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]acetamide
CID 97105800
2-benzylsulfanyl-N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]acetamide
CID 97105801
N-[(1-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 64868056
1-[(1-hydroxycycloheptyl)methyl]-3-pyridin-4-ylurea
CID 111425504
N-[(1-hydroxycyclobutyl)methyl]-2-(4-hydroxyphenyl)acetamide
CID 115696780
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 51100138
1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369828
2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 65114138
methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate
CID 112535118
1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81158714

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide (CID 111445795) is N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide is O=C(CSCc1ccncc1)NCC1(O)CCC1.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The InChIKey is XENBCTDRPVPKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-12(15-10-13(17)4-1-5-13)9-18-8-11-2-6-14-7-3-11/h2-3,6-7,17H,1,4-5,8-10H2,(H,15,16).
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide has a molecular weight of 266.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 111445795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).