2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

C18H18ClF3N4O3S — CID 172831589

IUPAC2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17ClN4OS.C2HF3O2/c1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;3-2(4,5)1(6)7/h3-5,9,18H,6-8H2,1-2H3;(H,6,7)
InChIKeyVOUWDRAAEBGTEL-UHFFFAOYSA-N
MW462.88 g/mol
LogP3.57
Rot. Bonds3

About 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 172831589) has the molecular formula C18H18ClF3N4O3S and a molecular weight of 462.88 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID172831589
Molecular FormulaC18H18ClF3N4O3S
Molecular Weight462.88 g/mol
Exact Mass462.07
IUPAC Name2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17ClN4OS.C2HF3O2/c1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;3-2(4,5)1(6)7/h3-5,9,18H,6-8H2,1-2H3;(H,6,7)
InChIKeyVOUWDRAAEBGTEL-UHFFFAOYSA-N
XLogP3.57
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 172831589) is 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VOUWDRAAEBGTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS.C2HF3O2/c1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;3-2(4,5)1(6)7/h3-5,9,18H,6-8H2,1-2H3;(H,6,7).
What are the key properties of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.88 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172831589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).