4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride

C18H28ClN3O3S — CID 120887548

IUPAC4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2ccc(NC(C)=O)c(SC)c2)CCNCC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13(22)21-15-5-4-14(10-16(15)25-3)17(23)20-11-18(12-24-2)6-8-19-9-7-18;/h4-5,10,19H,6-9,11-12H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyPMHXUGICTJFMJV-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.53
Rot. Bonds7

About 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride

4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride (PubChem CID 120887548) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride
PubChem CID120887548
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2ccc(NC(C)=O)c(SC)c2)CCNCC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13(22)21-15-5-4-14(10-16(15)25-3)17(23)20-11-18(12-24-2)6-8-19-9-7-18;/h4-5,10,19H,6-9,11-12H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyPMHXUGICTJFMJV-UHFFFAOYSA-N
XLogP2.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide;hydrochloride
CID 120891605
4-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide
CID 120890009
4-(acetamidomethyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120888912
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylbenzamide;hydrochloride
CID 120892173
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120890944
3-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylbenzamide;hydrochloride
CID 120889122
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120888968
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120890902
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 120890389
4-(difluoromethylsulfonyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120889912
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
CID 120887634
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 120888271

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride (CID 120887548) is 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride is COCC1(CNC(=O)c2ccc(NC(C)=O)c(SC)c2)CCNCC1.Cl.
What is the InChIKey of 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride?
The InChIKey is PMHXUGICTJFMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-13(22)21-15-5-4-14(10-16(15)25-3)17(23)20-11-18(12-24-2)6-8-19-9-7-18;/h4-5,10,19H,6-9,11-12H2,1-3H3,(H,20,23)(H,21,22);1H.
What are the key properties of 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride?
4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 120887548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).