N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide

C19H23ClN2O3S — CID 42461029

IUPACN-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1cc(CN2CCC[C@H](CNC(=O)c3cccs3)C2)c(Cl)cc1O
InChIInChI=1S/C19H23ClN2O3S/c1-25-17-8-14(15(20)9-16(17)23)12-22-6-2-4-13(11-22)10-21-19(24)18-5-3-7-26-18/h3,5,7-9,13,23H,2,4,6,10-12H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyISMYZSJANCBWED-CYBMUJFWSA-N
MW394.92 g/mol
LogP3.76
Rot. Bonds6

About N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide

N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 42461029) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID42461029
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC NameN-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1cc(CN2CCC[C@H](CNC(=O)c3cccs3)C2)c(Cl)cc1O
InChIInChI=1S/C19H23ClN2O3S/c1-25-17-8-14(15(20)9-16(17)23)12-22-6-2-4-13(11-22)10-21-19(24)18-5-3-7-26-18/h3,5,7-9,13,23H,2,4,6,10-12H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyISMYZSJANCBWED-CYBMUJFWSA-N
XLogP3.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

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N-[[1-[(3-acetylphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
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CID 42355837
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CID 61242837
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CID 29180657
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2-methoxy-N-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 95222271
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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide (CID 42461029) is N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide is COc1cc(CN2CCC[C@H](CNC(=O)c3cccs3)C2)c(Cl)cc1O.
What is the InChIKey of N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ISMYZSJANCBWED-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-25-17-8-14(15(20)9-16(17)23)12-22-6-2-4-13(11-22)10-21-19(24)18-5-3-7-26-18/h3,5,7-9,13,23H,2,4,6,10-12H2,1H3,(H,21,24)/t13-/m1/s1.
What are the key properties of N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide?
N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 394.92 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42461029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).