N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide

C26H30N2O3S — CID 1416567

IUPACN-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1
InChIInChI=1S/C26H30N2O3S/c1-4-31-22-12-10-20(11-13-22)24(28-14-16-30-17-15-28)23-18(2)19(3)32-26(23)27-25(29)21-8-6-5-7-9-21/h5-13,24H,4,14-17H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyMKLSLPHQKNVVSP-DEOSSOPVSA-N
MW450.60 g/mol
LogP5.44
Rot. Bonds7

About N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 1416567) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID1416567
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC NameN-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1
InChIInChI=1S/C26H30N2O3S/c1-4-31-22-12-10-20(11-13-22)24(28-14-16-30-17-15-28)23-18(2)19(3)32-26(23)27-25(29)21-8-6-5-7-9-21/h5-13,24H,4,14-17H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyMKLSLPHQKNVVSP-DEOSSOPVSA-N
XLogP5.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(R)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 1179711
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[4,5-dimethyl-3-[(S)-morpholin-4-yl(phenyl)methyl]thiophen-2-yl]-4-methoxybenzamide
CID 1382592
N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 98160514
N-[3-[(R)-(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416603
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416593
N-[3-[(4-fluorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 3590601
4-methoxy-N-[3-[(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4173376
4-methoxy-N-[3-[(R)-(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1382607
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
ethyl 4-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 3453408

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 1416567) is N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide is CCOc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCOCC2)cc1.
What is the InChIKey of N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is MKLSLPHQKNVVSP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-4-31-22-12-10-20(11-13-22)24(28-14-16-30-17-15-28)23-18(2)19(3)32-26(23)27-25(29)21-8-6-5-7-9-21/h5-13,24H,4,14-17H2,1-3H3,(H,27,29)/t24-/m0/s1.
What are the key properties of N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 450.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 1416567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).