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

C24H29N3O2S2 — CID 46740443

IUPACN-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCOc1cccc(C(c2c(NC(=O)c3cccs3)sc(C)c2C)N2CCN(C)CC2)c1
InChIInChI=1S/C24H29N3O2S2/c1-16-17(2)31-24(25-23(28)20-9-6-14-30-20)21(16)22(27-12-10-26(3)11-13-27)18-7-5-8-19(15-18)29-4/h5-9,14-15,22H,10-13H2,1-4H3,(H,25,28)
InChIKeyLYFNOVFLXNXAQQ-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.02
Rot. Bonds6

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

N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (PubChem CID 46740443) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
PubChem CID46740443
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC NameN-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCOc1cccc(C(c2c(NC(=O)c3cccs3)sc(C)c2C)N2CCN(C)CC2)c1
InChIInChI=1S/C24H29N3O2S2/c1-16-17(2)31-24(25-23(28)20-9-6-14-30-20)21(16)22(27-12-10-26(3)11-13-27)18-7-5-8-19(15-18)29-4/h5-9,14-15,22H,10-13H2,1-4H3,(H,25,28)
InChIKeyLYFNOVFLXNXAQQ-UHFFFAOYSA-N
XLogP5.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740432
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479696
N-[3-[(R)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479708
N-[3-[(R)-(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479779
N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479773
N-[3-[(R)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478969
N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478968
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479629
N-[3-[(R)-(2-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479676
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479786

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (CID 46740443) is N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is COc1cccc(C(c2c(NC(=O)c3cccs3)sc(C)c2C)N2CCN(C)CC2)c1.
What is the InChIKey of N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is LYFNOVFLXNXAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-16-17(2)31-24(25-23(28)20-9-6-14-30-20)21(16)22(27-12-10-26(3)11-13-27)18-7-5-8-19(15-18)29-4/h5-9,14-15,22H,10-13H2,1-4H3,(H,25,28).
What are the key properties of N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 455.65 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46740443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).