methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C18H18N4O5S — CID 75465751

IUPACmethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc1C
InChIInChI=1S/C18H18N4O5S/c1-9-14(17(26)27-2)28-18(19-9)22-13(23)8-7-12-16(25)20-11-6-4-3-5-10(11)15(24)21-12/h3-6,12H,7-8H2,1-2H3,(H,20,25)(H,21,24)(H,19,22,23)/t12-/m1/s1
InChIKeyOISCZZKTXFMKIV-GFCCVEGCSA-N
MW402.43 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 75465751) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID75465751
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Namemethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc1C
InChIInChI=1S/C18H18N4O5S/c1-9-14(17(26)27-2)28-18(19-9)22-13(23)8-7-12-16(25)20-11-6-4-3-5-10(11)15(24)21-12/h3-6,12H,7-8H2,1-2H3,(H,20,25)(H,21,24)(H,19,22,23)/t12-/m1/s1
InChIKeyOISCZZKTXFMKIV-GFCCVEGCSA-N
XLogP1.71
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 75465751) is methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc1C.
What is the InChIKey of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OISCZZKTXFMKIV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-9-14(17(26)27-2)28-18(19-9)22-13(23)8-7-12-16(25)20-11-6-4-3-5-10(11)15(24)21-12/h3-6,12H,7-8H2,1-2H3,(H,20,25)(H,21,24)(H,19,22,23)/t12-/m1/s1.
What are the key properties of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75465751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).