N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide

C23H21N5O3S — CID 46334983

IUPACN-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(-c3noc(C(NC(=O)c4ccco4)C(C)C)n3)cc12
InChIInChI=1S/C23H21N5O3S/c1-13(2)19(24-21(29)17-10-7-11-30-17)22-25-20(27-31-22)18-12-16-14(3)26-28(23(16)32-18)15-8-5-4-6-9-15/h4-13,19H,1-3H3,(H,24,29)
InChIKeySWMIJZKFQTVFAB-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.17
Rot. Bonds6

About N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide

N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide (PubChem CID 46334983) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
PubChem CID46334983
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(-c3noc(C(NC(=O)c4ccco4)C(C)C)n3)cc12
InChIInChI=1S/C23H21N5O3S/c1-13(2)19(24-21(29)17-10-7-11-30-17)22-25-20(27-31-22)18-12-16-14(3)26-28(23(16)32-18)15-8-5-4-6-9-15/h4-13,19H,1-3H3,(H,24,29)
InChIKeySWMIJZKFQTVFAB-UHFFFAOYSA-N
XLogP5.17
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide?
The IUPAC name of N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide (CID 46334983) is N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide?
The canonical SMILES for N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide is Cc1nn(-c2ccccc2)c2sc(-c3noc(C(NC(=O)c4ccco4)C(C)C)n3)cc12.
What is the InChIKey of N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide?
The InChIKey is SWMIJZKFQTVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-13(2)19(24-21(29)17-10-7-11-30-17)22-25-20(27-31-22)18-12-16-14(3)26-28(23(16)32-18)15-8-5-4-6-9-15/h4-13,19H,1-3H3,(H,24,29).
What are the key properties of N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide?
N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[3-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 46334983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).