[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate

C26H22F5N7O3S — CID 171925105

IUPAC[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C(F)(F)C(F)(F)F)sc1N1CCOCC1
InChIInChI=1S/C26H22F5N7O3S/c27-25(28,26(29,30)31)23-36-18(22(42-23)38-10-12-40-13-11-38)19(32)41-24(33)37-20-21(39)34-16-9-5-4-8-15(16)17(35-20)14-6-2-1-3-7-14/h1-9,20,32H,10-13H2,(H2,33,37)(H,34,39)/b32-19+/t20-/m1/s1
InChIKeyZZSFSPWUVTXWJK-YDJQKXNPSA-N
MW607.57 g/mol
LogP4.11
Rot. Bonds5

About [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate

[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate (PubChem CID 171925105) has the molecular formula C26H22F5N7O3S and a molecular weight of 607.57 g/mol. Its IUPAC name is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate.

Molecular Properties

Compound Name[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate
PubChem CID171925105
Molecular FormulaC26H22F5N7O3S
Molecular Weight607.57 g/mol
Exact Mass607.14
IUPAC Name[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C(F)(F)C(F)(F)F)sc1N1CCOCC1
InChIInChI=1S/C26H22F5N7O3S/c27-25(28,26(29,30)31)23-36-18(22(42-23)38-10-12-40-13-11-38)19(32)41-24(33)37-20-21(39)34-16-9-5-4-8-15(16)17(35-20)14-6-2-1-3-7-14/h1-9,20,32H,10-13H2,(H2,33,37)(H,34,39)/b32-19+/t20-/m1/s1
InChIKeyZZSFSPWUVTXWJK-YDJQKXNPSA-N
XLogP4.11
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.57
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate?
The IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate (CID 171925105) is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate.
What is the SMILES notation for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate?
The canonical SMILES for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate is [H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C(F)(F)C(F)(F)F)sc1N1CCOCC1.
What is the InChIKey of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate?
The InChIKey is ZZSFSPWUVTXWJK-YDJQKXNPSA-N. The full InChI is InChI=1S/C26H22F5N7O3S/c27-25(28,26(29,30)31)23-36-18(22(42-23)38-10-12-40-13-11-38)19(32)41-24(33)37-20-21(39)34-16-9-5-4-8-15(16)17(35-20)14-6-2-1-3-7-14/h1-9,20,32H,10-13H2,(H2,33,37)(H,34,39)/b32-19+/t20-/m1/s1.
What are the key properties of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate?
[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate has a molecular weight of 607.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-4-carboximidate is sourced from PubChem (CID 171925105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).