N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C22H27N5OS — CID 5308297

IUPACN-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C22H27N5OS/c1-17(9-10-18-7-3-2-4-8-18)23-20(28)19-11-15-27(16-12-19)22-25-24-21(29-22)26-13-5-6-14-26/h2-8,13-14,17,19H,9-12,15-16H2,1H3,(H,23,28)
InChIKeyBCWCYMICZDEWKT-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.68
Rot. Bonds7

About N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 5308297) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID5308297
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C22H27N5OS/c1-17(9-10-18-7-3-2-4-8-18)23-20(28)19-11-15-27(16-12-19)22-25-24-21(29-22)26-13-5-6-14-26/h2-8,13-14,17,19H,9-12,15-16H2,1H3,(H,23,28)
InChIKeyBCWCYMICZDEWKT-UHFFFAOYSA-N
XLogP3.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 5308297) is N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CC(CCc1ccccc1)NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is BCWCYMICZDEWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-17(9-10-18-7-3-2-4-8-18)23-20(28)19-11-15-27(16-12-19)22-25-24-21(29-22)26-13-5-6-14-26/h2-8,13-14,17,19H,9-12,15-16H2,1H3,(H,23,28).
What are the key properties of N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 5308297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).