N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate

C45H54N8O4S2 — CID 160888001

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate
SMILESCCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.CCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C26H31N5O2S.C19H23N3O2S/c1-5-20(19-7-11-31(12-8-19)26-27-9-6-10-28-26)23-18(4)22(15-34-23)24(32)29-14-21-16(2)13-17(3)30-25(21)33;1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19/h6,9-10,13,15H,5,7-8,11-12,14H2,1-4H3,(H,29,32)(H,30,33);5,8-9,12H,4,6-7,10-11H2,1-3H3
InChIKeySNWWIGUKQDVYCS-UHFFFAOYSA-N
MW835.11 g/mol
LogP8.64
Rot. Bonds10

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate (PubChem CID 160888001) has the molecular formula C45H54N8O4S2 and a molecular weight of 835.11 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate
PubChem CID160888001
Molecular FormulaC45H54N8O4S2
Molecular Weight835.11 g/mol
Exact Mass834.37
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate
SMILESCCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.CCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C26H31N5O2S.C19H23N3O2S/c1-5-20(19-7-11-31(12-8-19)26-27-9-6-10-28-26)23-18(4)22(15-34-23)24(32)29-14-21-16(2)13-17(3)30-25(21)33;1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19/h6,9-10,13,15H,5,7-8,11-12,14H2,1-4H3,(H,29,32)(H,30,33);5,8-9,12H,4,6-7,10-11H2,1-3H3
InChIKeySNWWIGUKQDVYCS-UHFFFAOYSA-N
XLogP8.64
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-thiophen-3-ylpyridine-3-carboxylate
CID 141630793
ethyl 2-(1-benzothiophen-3-yl)-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carboxylate
CID 141630799
5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]thiophene-2-carboxylate;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylate
CID 158489308
Methyl 4-methyl-5-(1-piperidin-4-ylidenepropyl)thiophene-3-carboxylate;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate;2-methylpyrimidine
CID 158972097
2-Piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
CID 167691854
2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
CID 167695126

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate (CID 160888001) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate is CCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.CCC(=C1CCN(c2ncccn2)CC1)c1scc(C(=O)OC)c1C.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
The InChIKey is SNWWIGUKQDVYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S.C19H23N3O2S/c1-5-20(19-7-11-31(12-8-19)26-27-9-6-10-28-26)23-18(4)22(15-34-23)24(32)29-14-21-16(2)13-17(3)30-25(21)33;1-4-15(17-13(2)16(12-25-17)18(23)24-3)14-6-10-22(11-7-14)19-20-8-5-9-21-19/h6,9-10,13,15H,5,7-8,11-12,14H2,1-4H3,(H,29,32)(H,30,33);5,8-9,12H,4,6-7,10-11H2,1-3H3.
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate has a molecular weight of 835.11 g/mol, XLogP of 8.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxamide;methyl 4-methyl-5-[1-(1-pyrimidin-2-ylpiperidin-4-ylidene)propyl]thiophene-3-carboxylate is sourced from PubChem (CID 160888001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).