ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C24H33N5O3S2 — CID 155421095

IUPACethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)CC3(C=O)CC3)C2)NC(c2nccs2)=CC1
InChIInChI=1S/C24H33N5O3S2/c1-3-32-23(31)19-4-5-20(22-25-8-11-34-22)26-21(19)14-28-9-10-29(17-33)18(13-28)12-27(2)15-24(16-30)6-7-24/h5,8,11,16-18,26H,3-4,6-7,9-10,12-15H2,1-2H3
InChIKeyCSYCYMHAHPHBDY-UHFFFAOYSA-N
MW503.69 g/mol
LogP2.15
Rot. Bonds11

About ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 155421095) has the molecular formula C24H33N5O3S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID155421095
Molecular FormulaC24H33N5O3S2
Molecular Weight503.69 g/mol
Exact Mass503.20
IUPAC Nameethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)CC3(C=O)CC3)C2)NC(c2nccs2)=CC1
InChIInChI=1S/C24H33N5O3S2/c1-3-32-23(31)19-4-5-20(22-25-8-11-34-22)26-21(19)14-28-9-10-29(17-33)18(13-28)12-27(2)15-24(16-30)6-7-24/h5,8,11,16-18,26H,3-4,6-7,9-10,12-15H2,1-2H3
InChIKeyCSYCYMHAHPHBDY-UHFFFAOYSA-N
XLogP2.15
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 155421095) is ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CN2CCN(C=S)C(CN(C)CC3(C=O)CC3)C2)NC(c2nccs2)=CC1.
What is the InChIKey of ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is CSYCYMHAHPHBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S2/c1-3-32-23(31)19-4-5-20(22-25-8-11-34-22)26-21(19)14-28-9-10-29(17-33)18(13-28)12-27(2)15-24(16-30)6-7-24/h5,8,11,16-18,26H,3-4,6-7,9-10,12-15H2,1-2H3.
What are the key properties of ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 503.69 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(1-formylcyclopropyl)methyl-methylamino]methyl]-4-methanethioylpiperazin-1-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 155421095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).