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

C24H22F2N6OS — CID 31015933

IUPAC2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(Cc1nc(-c3ccccc3)cs1)CC2)c1c(F)cccc1F
InChIInChI=1S/C24H22F2N6OS/c25-17-7-4-8-18(26)23(17)24(33)27-13-21-30-29-20-9-10-31(11-12-32(20)21)14-22-28-19(15-34-22)16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,27,33)
InChIKeyAZRPQPXTCIMAPG-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.67
Rot. Bonds6

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

2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (PubChem CID 31015933) has the molecular formula C24H22F2N6OS and a molecular weight of 480.54 g/mol. Its IUPAC name is 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
PubChem CID31015933
Molecular FormulaC24H22F2N6OS
Molecular Weight480.54 g/mol
Exact Mass480.15
IUPAC Name2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(Cc1nc(-c3ccccc3)cs1)CC2)c1c(F)cccc1F
InChIInChI=1S/C24H22F2N6OS/c25-17-7-4-8-18(26)23(17)24(33)27-13-21-30-29-20-9-10-31(11-12-32(20)21)14-22-28-19(15-34-22)16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,27,33)
InChIKeyAZRPQPXTCIMAPG-UHFFFAOYSA-N
XLogP3.67
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (CID 31015933) is 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is O=C(NCc1nnc2n1CCN(Cc1nc(-c3ccccc3)cs1)CC2)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The InChIKey is AZRPQPXTCIMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6OS/c25-17-7-4-8-18(26)23(17)24(33)27-13-21-30-29-20-9-10-31(11-12-32(20)21)14-22-28-19(15-34-22)16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,27,33).
What are the key properties of 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide has a molecular weight of 480.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is sourced from PubChem (CID 31015933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).