N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C25H32N6OS — CID 5309189

IUPACN-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1
InChIInChI=1S/C25H32N6OS/c1-19-8-14-29(15-9-19)18-20-4-6-22(7-5-20)26-23(32)21-10-16-31(17-11-21)25-28-27-24(33-25)30-12-2-3-13-30/h2-7,12-13,19,21H,8-11,14-18H2,1H3,(H,26,32)
InChIKeyGJJFKEYOWCANIT-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.42
Rot. Bonds6

About N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 5309189) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID5309189
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC NameN-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1
InChIInChI=1S/C25H32N6OS/c1-19-8-14-29(15-9-19)18-20-4-6-22(7-5-20)26-23(32)21-10-16-31(17-11-21)25-28-27-24(33-25)30-12-2-3-13-30/h2-7,12-13,19,21H,8-11,14-18H2,1H3,(H,26,32)
InChIKeyGJJFKEYOWCANIT-UHFFFAOYSA-N
XLogP4.42
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 5309189) is N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is GJJFKEYOWCANIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-19-8-14-29(15-9-19)18-20-4-6-22(7-5-20)26-23(32)21-10-16-31(17-11-21)25-28-27-24(33-25)30-12-2-3-13-30/h2-7,12-13,19,21H,8-11,14-18H2,1H3,(H,26,32).
What are the key properties of N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 5309189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).