N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide

C21H27ClN2O2S — CID 45171842

IUPACN-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCC1CCCN(Cc2ccc(C)s2)C1
InChIInChI=1S/C21H27ClN2O2S/c1-15-5-8-18(27-15)14-24-11-3-4-16(13-24)6-10-21(25)23-19-12-17(22)7-9-20(19)26-2/h5,7-9,12,16H,3-4,6,10-11,13-14H2,1-2H3,(H,23,25)
InChIKeyHLPBEDGJJBVCHH-UHFFFAOYSA-N
MW406.98 g/mol
LogP5.35
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide (PubChem CID 45171842) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide
PubChem CID45171842
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCC1CCCN(Cc2ccc(C)s2)C1
InChIInChI=1S/C21H27ClN2O2S/c1-15-5-8-18(27-15)14-24-11-3-4-16(13-24)6-10-21(25)23-19-12-17(22)7-9-20(19)26-2/h5,7-9,12,16H,3-4,6,10-11,13-14H2,1-2H3,(H,23,25)
InChIKeyHLPBEDGJJBVCHH-UHFFFAOYSA-N
XLogP5.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide (CID 45171842) is N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide is COc1ccc(Cl)cc1NC(=O)CCC1CCCN(Cc2ccc(C)s2)C1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide?
The InChIKey is HLPBEDGJJBVCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-15-5-8-18(27-15)14-24-11-3-4-16(13-24)6-10-21(25)23-19-12-17(22)7-9-20(19)26-2/h5,7-9,12,16H,3-4,6,10-11,13-14H2,1-2H3,(H,23,25).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide has a molecular weight of 406.98 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 45171842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).