methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C22H24N4O5S — CID 98207413

IUPACmethyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)sc1C(C)C
InChIInChI=1S/C22H24N4O5S/c1-12(2)18-17(21(30)31-3)24-22(32-18)23-16(27)11-26-14-8-5-4-7-13(14)19(28)25-10-6-9-15(25)20(26)29/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,23,24,27)/t15-/m1/s1
InChIKeyHEVYAHLBWWZQCP-OAHLLOKOSA-N
MW456.52 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 98207413) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID98207413
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Namemethyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)sc1C(C)C
InChIInChI=1S/C22H24N4O5S/c1-12(2)18-17(21(30)31-3)24-22(32-18)23-16(27)11-26-14-8-5-4-7-13(14)19(28)25-10-6-9-15(25)20(26)29/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,23,24,27)/t15-/m1/s1
InChIKeyHEVYAHLBWWZQCP-OAHLLOKOSA-N
XLogP2.64
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 96557223
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 71831330
2-[(6aS)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 96558780
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 7442462
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 71692034
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7442474
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 98207413) is methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)sc1C(C)C.
What is the InChIKey of methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is HEVYAHLBWWZQCP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-12(2)18-17(21(30)31-3)24-22(32-18)23-16(27)11-26-14-8-5-4-7-13(14)19(28)25-10-6-9-15(25)20(26)29/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,23,24,27)/t15-/m1/s1.
What are the key properties of methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 98207413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).