3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C25H25F2N7OS — CID 87929831

IUPAC3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESNc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(NCC(F)F)CC5)c3)nn2)cc1
InChIInChI=1S/C25H25F2N7OS/c26-23(27)12-29-19-8-9-20-22(11-19)36-25(30-20)31-24(35)17-3-1-2-15(10-17)13-34-14-21(32-33-34)16-4-6-18(28)7-5-16/h1-7,10,14,19,23,29H,8-9,11-13,28H2,(H,30,31,35)
InChIKeyKZGHXSGUPOYTAB-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.00
Rot. Bonds8

About 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 87929831) has the molecular formula C25H25F2N7OS and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID87929831
Molecular FormulaC25H25F2N7OS
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Name3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESNc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(NCC(F)F)CC5)c3)nn2)cc1
InChIInChI=1S/C25H25F2N7OS/c26-23(27)12-29-19-8-9-20-22(11-19)36-25(30-20)31-24(35)17-3-1-2-15(10-17)13-34-14-21(32-33-34)16-4-6-18(28)7-5-16/h1-7,10,14,19,23,29H,8-9,11-13,28H2,(H,30,31,35)
InChIKeyKZGHXSGUPOYTAB-UHFFFAOYSA-N
XLogP4.00
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 87929831) is 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is Nc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(NCC(F)F)CC5)c3)nn2)cc1.
What is the InChIKey of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is KZGHXSGUPOYTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7OS/c26-23(27)12-29-19-8-9-20-22(11-19)36-25(30-20)31-24(35)17-3-1-2-15(10-17)13-34-14-21(32-33-34)16-4-6-18(28)7-5-16/h1-7,10,14,19,23,29H,8-9,11-13,28H2,(H,30,31,35).
What are the key properties of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 509.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 87929831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).