4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

C15H17ClN4O2S — CID 120927245

IUPAC4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2nnc(-c3ccccc3Cl)s2)CCOCC1
InChIInChI=1S/C15H17ClN4O2S/c16-11-4-2-1-3-10(11)12-19-20-14(23-12)18-13(21)15(9-17)5-7-22-8-6-15/h1-4H,5-9,17H2,(H,18,20,21)
InChIKeyQNIRKOLTFMHCLT-UHFFFAOYSA-N
MW352.85 g/mol
LogP2.55
Rot. Bonds4

About 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (PubChem CID 120927245) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
PubChem CID120927245
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Name4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2nnc(-c3ccccc3Cl)s2)CCOCC1
InChIInChI=1S/C15H17ClN4O2S/c16-11-4-2-1-3-10(11)12-19-20-14(23-12)18-13(21)15(9-17)5-7-22-8-6-15/h1-4H,5-9,17H2,(H,18,20,21)
InChIKeyQNIRKOLTFMHCLT-UHFFFAOYSA-N
XLogP2.55
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (CID 120927245) is 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is NCC1(C(=O)Nc2nnc(-c3ccccc3Cl)s2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The InChIKey is QNIRKOLTFMHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c16-11-4-2-1-3-10(11)12-19-20-14(23-12)18-13(21)15(9-17)5-7-22-8-6-15/h1-4H,5-9,17H2,(H,18,20,21).
What are the key properties of 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide has a molecular weight of 352.85 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 120927245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).