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

C18H14Cl2N4OS — CID 509390

IUPAC2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NC2CCc3ccccc32)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2N4OS/c19-12-6-3-7-13(20)15(12)16(25)22-18-24-23-17(26-18)21-14-9-8-10-4-1-2-5-11(10)14/h1-7,14H,8-9H2,(H,21,23)(H,22,24,25)
InChIKeyORBSMHXEALSNLG-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.20
Rot. Bonds4

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

2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509390) has the molecular formula C18H14Cl2N4OS and a molecular weight of 405.31 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509390
Molecular FormulaC18H14Cl2N4OS
Molecular Weight405.31 g/mol
Exact Mass404.03
IUPAC Name2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NC2CCc3ccccc32)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2N4OS/c19-12-6-3-7-13(20)15(12)16(25)22-18-24-23-17(26-18)21-14-9-8-10-4-1-2-5-11(10)14/h1-7,14H,8-9H2,(H,21,23)(H,22,24,25)
InChIKeyORBSMHXEALSNLG-UHFFFAOYSA-N
XLogP5.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.20
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-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509390) is 2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NC2CCc3ccccc32)s1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ORBSMHXEALSNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS/c19-12-6-3-7-13(20)15(12)16(25)22-18-24-23-17(26-18)21-14-9-8-10-4-1-2-5-11(10)14/h1-7,14H,8-9H2,(H,21,23)(H,22,24,25).
What are the key properties of 2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide?
2,6-dichloro-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 405.31 g/mol, XLogP of 5.20, 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-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).