N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide

C23H18N4O5S — CID 650099

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1
InChIInChI=1S/C23H18N4O5S/c28-22(24-12-15-8-9-18-20(11-15)32-14-31-18)21(19-7-4-10-30-19)27(16-5-2-1-3-6-16)23(29)17-13-33-26-25-17/h1-11,13,21H,12,14H2,(H,24,28)
InChIKeyOLPDUYVOXGTERX-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.56
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide (PubChem CID 650099) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
PubChem CID650099
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1
InChIInChI=1S/C23H18N4O5S/c28-22(24-12-15-8-9-18-20(11-15)32-14-31-18)21(19-7-4-10-30-19)27(16-5-2-1-3-6-16)23(29)17-13-33-26-25-17/h1-11,13,21H,12,14H2,(H,24,28)
InChIKeyOLPDUYVOXGTERX-UHFFFAOYSA-N
XLogP3.56
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide (CID 650099) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
The InChIKey is OLPDUYVOXGTERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c28-22(24-12-15-8-9-18-20(11-15)32-14-31-18)21(19-7-4-10-30-19)27(16-5-2-1-3-6-16)23(29)17-13-33-26-25-17/h1-11,13,21H,12,14H2,(H,24,28).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-1-(furan-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide is sourced from PubChem (CID 650099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).