N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

C22H23ClN2O2S2 — CID 93479046

IUPACN-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(Cl)cc2)N2CCOCC2)c1C
InChIInChI=1S/C22H23ClN2O2S2/c1-14-15(2)29-22(24-21(26)18-4-3-13-28-18)19(14)20(25-9-11-27-12-10-25)16-5-7-17(23)8-6-16/h3-8,13,20H,9-12H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyUMBUEJLKNWPQEJ-FQEVSTJZSA-N
MW447.03 g/mol
LogP5.75
Rot. Bonds5

About N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (PubChem CID 93479046) has the molecular formula C22H23ClN2O2S2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
PubChem CID93479046
Molecular FormulaC22H23ClN2O2S2
Molecular Weight447.03 g/mol
Exact Mass446.09
IUPAC NameN-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(Cl)cc2)N2CCOCC2)c1C
InChIInChI=1S/C22H23ClN2O2S2/c1-14-15(2)29-22(24-21(26)18-4-3-13-28-18)19(14)20(25-9-11-27-12-10-25)16-5-7-17(23)8-6-16/h3-8,13,20H,9-12H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyUMBUEJLKNWPQEJ-FQEVSTJZSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479061
N-[4,5-dimethyl-3-[(R)-(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479067
N-[4,5-dimethyl-3-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 46740101
N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(thiophen-3-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479641
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479629
N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479696
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479773
N-[4,5-dimethyl-3-[(R)-piperidin-1-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93478961
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
CID 46740489

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (CID 93479046) is N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(Cl)cc2)N2CCOCC2)c1C.
What is the InChIKey of N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is UMBUEJLKNWPQEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClN2O2S2/c1-14-15(2)29-22(24-21(26)18-4-3-13-28-18)19(14)20(25-9-11-27-12-10-25)16-5-7-17(23)8-6-16/h3-8,13,20H,9-12H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 447.03 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 93479046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).