ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C21H26N4O3S — CID 69188762

IUPACethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(N3CCc4ccccc4NC3=O)CC2)nc1C
InChIInChI=1S/C21H26N4O3S/c1-3-28-19(26)18-14(2)22-21(29-18)24-11-9-16(10-12-24)25-13-8-15-6-4-5-7-17(15)23-20(25)27/h4-7,16H,3,8-13H2,1-2H3,(H,23,27)
InChIKeyDEWYFICAZGVRTQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.69
Rot. Bonds4

About ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 69188762) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID69188762
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Nameethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(N3CCc4ccccc4NC3=O)CC2)nc1C
InChIInChI=1S/C21H26N4O3S/c1-3-28-19(26)18-14(2)22-21(29-18)24-11-9-16(10-12-24)25-13-8-15-6-4-5-7-17(15)23-20(25)27/h4-7,16H,3,8-13H2,1-2H3,(H,23,27)
InChIKeyDEWYFICAZGVRTQ-UHFFFAOYSA-N
XLogP3.69
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 69188762) is ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCC(N3CCc4ccccc4NC3=O)CC2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is DEWYFICAZGVRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-28-19(26)18-14(2)22-21(29-18)24-11-9-16(10-12-24)25-13-8-15-6-4-5-7-17(15)23-20(25)27/h4-7,16H,3,8-13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69188762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).