2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

C25H24F2N6OS — CID 42326053

IUPAC2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2
InChIInChI=1S/C25H24F2N6OS/c1-16(29-24(34)20-13-18(26)7-8-21(20)27)23-31-30-22-9-10-32(11-12-33(22)23)15-19-14-28-25(35-19)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,29,34)/t16-/m1/s1
InChIKeyBVEYPAWZLWFWNM-MRXNPFEDSA-N
MW494.57 g/mol
LogP4.23
Rot. Bonds6

About 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (PubChem CID 42326053) has the molecular formula C25H24F2N6OS and a molecular weight of 494.57 g/mol. Its IUPAC name is 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
PubChem CID42326053
Molecular FormulaC25H24F2N6OS
Molecular Weight494.57 g/mol
Exact Mass494.17
IUPAC Name2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2
InChIInChI=1S/C25H24F2N6OS/c1-16(29-24(34)20-13-18(26)7-8-21(20)27)23-31-30-22-9-10-32(11-12-33(22)23)15-19-14-28-25(35-19)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,29,34)/t16-/m1/s1
InChIKeyBVEYPAWZLWFWNM-MRXNPFEDSA-N
XLogP4.23
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The IUPAC name of 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (CID 42326053) is 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2.
What is the InChIKey of 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The InChIKey is BVEYPAWZLWFWNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24F2N6OS/c1-16(29-24(34)20-13-18(26)7-8-21(20)27)23-31-30-22-9-10-32(11-12-33(22)23)15-19-14-28-25(35-19)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,29,34)/t16-/m1/s1.
What are the key properties of 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide has a molecular weight of 494.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is sourced from PubChem (CID 42326053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).