N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C23H28N4O3S — CID 4586270

IUPACN-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(CCO)CC2)c1C
InChIInChI=1S/C23H28N4O3S/c1-16-17(2)31-23(25-22(29)19-6-4-14-30-19)20(16)21(18-5-3-7-24-15-18)27-10-8-26(9-11-27)12-13-28/h3-7,14-15,21,28H,8-13H2,1-2H3,(H,25,29)
InChIKeyHACXVPRQAOCXFW-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.30
Rot. Bonds7

About N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 4586270) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
PubChem CID4586270
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(CCO)CC2)c1C
InChIInChI=1S/C23H28N4O3S/c1-16-17(2)31-23(25-22(29)19-6-4-14-30-19)20(16)21(18-5-3-7-24-15-18)27-10-8-26(9-11-27)12-13-28/h3-7,14-15,21,28H,8-13H2,1-2H3,(H,25,29)
InChIKeyHACXVPRQAOCXFW-UHFFFAOYSA-N
XLogP3.30
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-3-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 3856176
N-[4,5-dimethyl-3-[(S)-(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 1280485
N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479786
N-[5-methyl-3-[(R)-(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 93479213
N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 4223092
N-[3-[[3-methoxy-4-(2-methylpropoxy)phenyl]-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 4825625
N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 93480387
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479450
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479061

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 4586270) is N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(CCO)CC2)c1C.
What is the InChIKey of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is HACXVPRQAOCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16-17(2)31-23(25-22(29)19-6-4-14-30-19)20(16)21(18-5-3-7-24-15-18)27-10-8-26(9-11-27)12-13-28/h3-7,14-15,21,28H,8-13H2,1-2H3,(H,25,29).
What are the key properties of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4586270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).