N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid

C21H20F5N3O3S2 — CID 53338855

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCc2c(sc(NC(=O)C(F)F)c2-c2nc3ccccc3s2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N3OS2.C2HF3O2/c1-10(2)24-8-7-11-14(9-24)27-19(23-17(25)16(20)21)15(11)18-22-12-5-3-4-6-13(12)26-18;3-2(4,5)1(6)7/h3-6,10,16H,7-9H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyYDYDMVZYTFCDMF-UHFFFAOYSA-N
MW521.53 g/mol
LogP5.63
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 53338855) has the molecular formula C21H20F5N3O3S2 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID53338855
Molecular FormulaC21H20F5N3O3S2
Molecular Weight521.53 g/mol
Exact Mass521.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCc2c(sc(NC(=O)C(F)F)c2-c2nc3ccccc3s2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N3OS2.C2HF3O2/c1-10(2)24-8-7-11-14(9-24)27-19(23-17(25)16(20)21)15(11)18-22-12-5-3-4-6-13(12)26-18;3-2(4,5)1(6)7/h3-6,10,16H,7-9H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyYDYDMVZYTFCDMF-UHFFFAOYSA-N
XLogP5.63
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 2809628
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CID 16195022
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CID 10000888
CID 10000888
CID 46925879
CID 46925879
CID 46925884
CID 46925884
CID 2811247
CID 2811247
CID 2354130
CID 2354130
CID 3703459
CID 3703459
CID 16032326
CID 16032326
CID 16032630
CID 16032630

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid (CID 53338855) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid is CC(C)N1CCc2c(sc(NC(=O)C(F)F)c2-c2nc3ccccc3s2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YDYDMVZYTFCDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS2.C2HF3O2/c1-10(2)24-8-7-11-14(9-24)27-19(23-17(25)16(20)21)15(11)18-22-12-5-3-4-6-13(12)26-18;3-2(4,5)1(6)7/h3-6,10,16H,7-9H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid?
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.53 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53338855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).