N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide

C21H27ClN2O2S — CID 44526579

IUPACN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)CC1
InChIInChI=1S/C21H27ClN2O2S/c1-15(2)7-10-24-11-8-17(9-12-24)26-19-6-5-16(14-18(19)22)23-21(25)20-4-3-13-27-20/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25)
InChIKeyNAWDQWXDFAKNSK-UHFFFAOYSA-N
MW406.98 g/mol
LogP5.54
Rot. Bonds7

About N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide

N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide (PubChem CID 44526579) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide
PubChem CID44526579
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)CC1
InChIInChI=1S/C21H27ClN2O2S/c1-15(2)7-10-24-11-8-17(9-12-24)26-19-6-5-16(14-18(19)22)23-21(25)20-4-3-13-27-20/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25)
InChIKeyNAWDQWXDFAKNSK-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide
CID 44526136
N-[3-chloro-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526135
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526540
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526554
N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide
CID 44526164
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide
CID 71907660
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23799051
N-[(3-chloro-4-methoxyphenyl)carbamoyl]thiophene-2-carboxamide
CID 110866426
N-[3-chloro-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide
CID 44526994

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide (CID 44526579) is N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide is CC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide?
The InChIKey is NAWDQWXDFAKNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-15(2)7-10-24-11-8-17(9-12-24)26-19-6-5-16(14-18(19)22)23-21(25)20-4-3-13-27-20/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25).
What are the key properties of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide?
N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide has a molecular weight of 406.98 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 44526579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).