N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide

C21H19ClN2O2S — CID 20947616

IUPACN-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(N2CCOc3ccccc32)s1
InChIInChI=1S/C21H19ClN2O2S/c22-16-7-5-15(6-8-16)11-12-23-21(25)19-9-10-20(27-19)24-13-14-26-18-4-2-1-3-17(18)24/h1-10H,11-14H2,(H,23,25)
InChIKeyLBEVFEHWKVMFRO-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.90
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide

N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide (PubChem CID 20947616) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
PubChem CID20947616
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(N2CCOc3ccccc32)s1
InChIInChI=1S/C21H19ClN2O2S/c22-16-7-5-15(6-8-16)11-12-23-21(25)19-9-10-20(27-19)24-13-14-26-18-4-2-1-3-17(18)24/h1-10H,11-14H2,(H,23,25)
InChIKeyLBEVFEHWKVMFRO-UHFFFAOYSA-N
XLogP4.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 20947684
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 20947625
N-cyclopentyl-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 20947617
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
CID 20947701
N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 46261141
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]acetamide
CID 110729885
5-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(4-ethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 20940539
5-(benzenesulfonyl)-N-[2-(4-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 53124370
N-[(4-chlorophenyl)methyl]-5-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)thiophene-2-carboxamide
CID 20951532
4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
4-amino-N-[2-(4-chlorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 61117048

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide (CID 20947616) is N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc(N2CCOc3ccccc32)s1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?
The InChIKey is LBEVFEHWKVMFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-16-7-5-15(6-8-16)11-12-23-21(25)19-9-10-20(27-19)24-13-14-26-18-4-2-1-3-17(18)24/h1-10H,11-14H2,(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 20947616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).