N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide

C20H23N5OS — CID 46335775

IUPACN-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1cccn1-c1nnc(N2CCCCC2)s1
InChIInChI=1S/C20H23N5OS/c26-18(21-12-11-16-8-3-1-4-9-16)17-10-7-15-25(17)20-23-22-19(27-20)24-13-5-2-6-14-24/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,21,26)
InChIKeyUUKOAOAUMFXTSG-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.29
Rot. Bonds6

About N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide

N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide (PubChem CID 46335775) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
PubChem CID46335775
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1cccn1-c1nnc(N2CCCCC2)s1
InChIInChI=1S/C20H23N5OS/c26-18(21-12-11-16-8-3-1-4-9-16)17-10-7-15-25(17)20-23-22-19(27-20)24-13-5-2-6-14-24/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,21,26)
InChIKeyUUKOAOAUMFXTSG-UHFFFAOYSA-N
XLogP3.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
The IUPAC name of N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide (CID 46335775) is N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide is O=C(NCCc1ccccc1)c1cccn1-c1nnc(N2CCCCC2)s1.
What is the InChIKey of N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
The InChIKey is UUKOAOAUMFXTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-18(21-12-11-16-8-3-1-4-9-16)17-10-7-15-25(17)20-23-22-19(27-20)24-13-5-2-6-14-24/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,21,26).
What are the key properties of N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide has a molecular weight of 381.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 46335775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).