2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide

C22H31N5OS — CID 58430760

IUPAC2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(Cc1ccccc1)C(=O)Nc1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIInChI=1S/C22H31N5OS/c1-17(16-18-8-4-2-5-9-18)20(28)23-21-24-25-22(29-21)27-14-10-19(11-15-27)26-12-6-3-7-13-26/h2,4-5,8-9,17,19H,3,6-7,10-16H2,1H3,(H,23,24,28)
InChIKeyJHRIMHGTJSBBSS-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.81
Rot. Bonds6

About 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 58430760) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID58430760
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(Cc1ccccc1)C(=O)Nc1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIInChI=1S/C22H31N5OS/c1-17(16-18-8-4-2-5-9-18)20(28)23-21-24-25-22(29-21)27-14-10-19(11-15-27)26-12-6-3-7-13-26/h2,4-5,8-9,17,19H,3,6-7,10-16H2,1H3,(H,23,24,28)
InChIKeyJHRIMHGTJSBBSS-UHFFFAOYSA-N
XLogP3.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide (CID 58430760) is 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide is CC(Cc1ccccc1)C(=O)Nc1nnc(N2CCC(N3CCCCC3)CC2)s1.
What is the InChIKey of 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is JHRIMHGTJSBBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-17(16-18-8-4-2-5-9-18)20(28)23-21-24-25-22(29-21)27-14-10-19(11-15-27)26-12-6-3-7-13-26/h2,4-5,8-9,17,19H,3,6-7,10-16H2,1H3,(H,23,24,28).
What are the key properties of 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 413.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-N-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 58430760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).