N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide

C27H25FN4OS — CID 3991597

IUPACN-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C1CCCN1c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H25FN4OS/c28-22-15-13-19(14-16-22)18-24-29-27(34-31-24)32-17-7-12-23(32)26(33)30-25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23,25H,7,12,17-18H2,(H,30,33)
InChIKeyHGSVSKRBFMTBSU-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.14
Rot. Bonds7

About N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide

N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 3991597) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID3991597
Molecular FormulaC27H25FN4OS
Molecular Weight472.59 g/mol
Exact Mass472.17
IUPAC NameN-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C1CCCN1c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C27H25FN4OS/c28-22-15-13-19(14-16-22)18-24-29-27(34-31-24)32-17-7-12-23(32)26(33)30-25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23,25H,7,12,17-18H2,(H,30,33)
InChIKeyHGSVSKRBFMTBSU-UHFFFAOYSA-N
XLogP5.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (CID 3991597) is N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)C1CCCN1c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is HGSVSKRBFMTBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4OS/c28-22-15-13-19(14-16-22)18-24-29-27(34-31-24)32-17-7-12-23(32)26(33)30-25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23,25H,7,12,17-18H2,(H,30,33).
What are the key properties of N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3991597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).