N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

C25H31N5O3S — CID 42824142

IUPACN-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
SMILESCCNC(=O)c1ccc(CSc2nc(CC)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)o1
InChIInChI=1S/C25H31N5O3S/c1-4-18-16-23(30-14-12-29(13-15-30)19-6-8-20(32-3)9-7-19)28-25(27-18)34-17-21-10-11-22(33-21)24(31)26-5-2/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)
InChIKeyRIVMAAUBKQILCZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.01
Rot. Bonds9

About N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide

N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (PubChem CID 42824142) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
PubChem CID42824142
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
SMILESCCNC(=O)c1ccc(CSc2nc(CC)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)o1
InChIInChI=1S/C25H31N5O3S/c1-4-18-16-23(30-14-12-29(13-15-30)19-6-8-20(32-3)9-7-19)28-25(27-18)34-17-21-10-11-22(33-21)24(31)26-5-2/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)
InChIKeyRIVMAAUBKQILCZ-UHFFFAOYSA-N
XLogP4.01
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 42824140
5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 42824177
N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42824071
N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46146084
5-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-ethyl-N-methylfuran-2-carboxamide
CID 42824113
N-(furan-2-ylmethyl)-5-[[4-(methoxymethyl)-6-morpholin-4-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42825627
5-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825615
5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825641
1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146090
methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate
CID 42680109
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030
N-(2-methylpropyl)-5-[[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824922

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide (CID 42824142) is N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is CCNC(=O)c1ccc(CSc2nc(CC)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)o1.
What is the InChIKey of N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
The InChIKey is RIVMAAUBKQILCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-18-16-23(30-14-12-29(13-15-30)19-6-8-20(32-3)9-7-19)28-25(27-18)34-17-21-10-11-22(33-21)24(31)26-5-2/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31).
What are the key properties of N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide?
N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 42824142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).