N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C26H31N3O2S — CID 1178736

IUPACN-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccccc1[C@H](c1c(NC(=O)c2ccccc2)sc(C)c1C)N1CCN(C)CC1
InChIInChI=1S/C26H31N3O2S/c1-18-19(2)32-26(27-25(30)20-10-6-5-7-11-20)23(18)24(29-16-14-28(3)15-17-29)21-12-8-9-13-22(21)31-4/h5-13,24H,14-17H2,1-4H3,(H,27,30)/t24-/m1/s1
InChIKeyVNRUTIFIWNEGGV-XMMPIXPASA-N
MW449.62 g/mol
LogP4.96
Rot. Bonds6

About N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 1178736) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID1178736
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccccc1[C@H](c1c(NC(=O)c2ccccc2)sc(C)c1C)N1CCN(C)CC1
InChIInChI=1S/C26H31N3O2S/c1-18-19(2)32-26(27-25(30)20-10-6-5-7-11-20)23(18)24(29-16-14-28(3)15-17-29)21-12-8-9-13-22(21)31-4/h5-13,24H,14-17H2,1-4H3,(H,27,30)/t24-/m1/s1
InChIKeyVNRUTIFIWNEGGV-XMMPIXPASA-N
XLogP4.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(R)-(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416603
N-[3-[(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4673822
4-methoxy-N-[3-[(R)-(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1382607
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
4-methoxy-N-[3-[(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4173376
N-[3-[(R)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055813
N-[3-[(2-chlorophenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 5236795
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416593
N-[3-[(S)-anilino-(2-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055827
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
N-[3-[(R)-(2-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479676
N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833752

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 1178736) is N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccccc1[C@H](c1c(NC(=O)c2ccccc2)sc(C)c1C)N1CCN(C)CC1.
What is the InChIKey of N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is VNRUTIFIWNEGGV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-18-19(2)32-26(27-25(30)20-10-6-5-7-11-20)23(18)24(29-16-14-28(3)15-17-29)21-12-8-9-13-22(21)31-4/h5-13,24H,14-17H2,1-4H3,(H,27,30)/t24-/m1/s1.
What are the key properties of N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 449.62 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 1178736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).