2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide

C19H16Cl2N4OS — CID 509351

IUPAC2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NC2CCCc3ccccc32)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2N4OS/c20-13-8-4-9-14(21)16(13)17(26)23-19-25-24-18(27-19)22-15-10-3-6-11-5-1-2-7-12(11)15/h1-2,4-5,7-9,15H,3,6,10H2,(H,22,24)(H,23,25,26)
InChIKeyFDHUPCVBSSDNKU-UHFFFAOYSA-N
MW419.34 g/mol
LogP5.59
Rot. Bonds4

About 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide

2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509351) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509351
Molecular FormulaC19H16Cl2N4OS
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NC2CCCc3ccccc32)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2N4OS/c20-13-8-4-9-14(21)16(13)17(26)23-19-25-24-18(27-19)22-15-10-3-6-11-5-1-2-7-12(11)15/h1-2,4-5,7-9,15H,3,6,10H2,(H,22,24)(H,23,25,26)
InChIKeyFDHUPCVBSSDNKU-UHFFFAOYSA-N
XLogP5.59
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509351) is 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NC2CCCc3ccccc32)s1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FDHUPCVBSSDNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c20-13-8-4-9-14(21)16(13)17(26)23-19-25-24-18(27-19)22-15-10-3-6-11-5-1-2-7-12(11)15/h1-2,4-5,7-9,15H,3,6,10H2,(H,22,24)(H,23,25,26).
What are the key properties of 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 419.34 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).