N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide

C28H22Cl2FN5O4S — CID 54755045

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2scnc2C)C(=O)Nc2ccccc21
InChIInChI=1S/C28H22Cl2FN5O4S/c1-3-39-21-9-15(29)8-19(30)23(21)24-17-6-4-5-7-20(17)34-27(38)25(35-24)36-26(37)18-10-16(31)11-32-28(18)40-12-22-14(2)33-13-41-22/h4-11,13,25H,3,12H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyKZKIVCSYXGVIQZ-UHFFFAOYSA-N
MW614.49 g/mol
LogP5.82
Rot. Bonds8

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide (PubChem CID 54755045) has the molecular formula C28H22Cl2FN5O4S and a molecular weight of 614.49 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide
PubChem CID54755045
Molecular FormulaC28H22Cl2FN5O4S
Molecular Weight614.49 g/mol
Exact Mass613.08
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2scnc2C)C(=O)Nc2ccccc21
InChIInChI=1S/C28H22Cl2FN5O4S/c1-3-39-21-9-15(29)8-19(30)23(21)24-17-6-4-5-7-20(17)34-27(38)25(35-24)36-26(37)18-10-16(31)11-32-28(18)40-12-22-14(2)33-13-41-22/h4-11,13,25H,3,12H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyKZKIVCSYXGVIQZ-UHFFFAOYSA-N
XLogP5.82
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.49
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide (CID 54755045) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2scnc2C)C(=O)Nc2ccccc21.
What is the InChIKey of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide?
The InChIKey is KZKIVCSYXGVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FN5O4S/c1-3-39-21-9-15(29)8-19(30)23(21)24-17-6-4-5-7-20(17)34-27(38)25(35-24)36-26(37)18-10-16(31)11-32-28(18)40-12-22-14(2)33-13-41-22/h4-11,13,25H,3,12H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide has a molecular weight of 614.49 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide is sourced from PubChem (CID 54755045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).