3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

C16H17ClN4OS — CID 119745120

IUPAC3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C16H17ClN4OS/c17-11-4-2-1-3-10(11)15-20-21-16(23-15)19-14(22)12-8-5-6-9(7-8)13(12)18/h1-4,8-9,12-13H,5-7,18H2,(H,19,21,22)
InChIKeyTYEXAPLMTSTFLS-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.17
Rot. Bonds3

About 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119745120) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119745120
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C16H17ClN4OS/c17-11-4-2-1-3-10(11)15-20-21-16(23-15)19-14(22)12-8-5-6-9(7-8)13(12)18/h1-4,8-9,12-13H,5-7,18H2,(H,19,21,22)
InChIKeyTYEXAPLMTSTFLS-UHFFFAOYSA-N
XLogP3.17
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 119745120) is 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide is NC1C2CCC(C2)C1C(=O)Nc1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is TYEXAPLMTSTFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-11-4-2-1-3-10(11)15-20-21-16(23-15)19-14(22)12-8-5-6-9(7-8)13(12)18/h1-4,8-9,12-13H,5-7,18H2,(H,19,21,22).
What are the key properties of 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 348.86 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119745120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).