N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide

C26H27ClN2O4S — CID 60573563

IUPACN-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(C2(CNC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)CCOCC2)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-2-33-20-8-6-19(7-9-20)26(11-13-32-14-12-26)17-28-24(30)18-5-10-21(27)22(16-18)29-25(31)23-4-3-15-34-23/h3-10,15-16H,2,11-14,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyLJNHLWWGOPMVQJ-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.53
Rot. Bonds8

About N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 60573563) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID60573563
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC NameN-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(C2(CNC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)CCOCC2)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-2-33-20-8-6-19(7-9-20)26(11-13-32-14-12-26)17-28-24(30)18-5-10-21(27)22(16-18)29-25(31)23-4-3-15-34-23/h3-10,15-16H,2,11-14,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyLJNHLWWGOPMVQJ-UHFFFAOYSA-N
XLogP5.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-[(2,5-diethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26682667
N-[5-[2-(4-butoxyphenyl)ethylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 55869328
N-[2-chloro-5-[[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 30860283
N-[2-chloro-5-[(1-piperidin-1-ylcyclohexyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 26560125
N-[2-chloro-5-[(2-morpholin-4-yl-2-phenylethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 43057563
N-[(4-thiophen-2-yloxan-4-yl)methyl]thiophene-2-carboxamide
CID 30943585
N-[2-chloro-5-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27859245
N-[2-chloro-5-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 39043632
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
N-[2-chloro-5-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 60583690

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 60573563) is N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide is CCOc1ccc(C2(CNC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)CCOCC2)cc1.
What is the InChIKey of N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is LJNHLWWGOPMVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-2-33-20-8-6-19(7-9-20)26(11-13-32-14-12-26)17-28-24(30)18-5-10-21(27)22(16-18)29-25(31)23-4-3-15-34-23/h3-10,15-16H,2,11-14,17H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 499.03 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 60573563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).