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

C25H32N6OS — CID 20885876

IUPACN-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCC4)CC3)s2)cc1
InChIInChI=1S/C25H32N6OS/c1-18-8-10-20(11-9-18)26-17-22-7-4-14-31(22)25-29-28-24(33-25)30-15-12-19(13-16-30)23(32)27-21-5-2-3-6-21/h4,7-11,14,19,21,26H,2-3,5-6,12-13,15-17H2,1H3,(H,27,32)
InChIKeyZCVJRSKFVAZOMW-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.52
Rot. Bonds7

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

N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 20885876) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID20885876
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC NameN-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCC4)CC3)s2)cc1
InChIInChI=1S/C25H32N6OS/c1-18-8-10-20(11-9-18)26-17-22-7-4-14-31(22)25-29-28-24(33-25)30-15-12-19(13-16-30)23(32)27-21-5-2-3-6-21/h4,7-11,14,19,21,26H,2-3,5-6,12-13,15-17H2,1H3,(H,27,32)
InChIKeyZCVJRSKFVAZOMW-UHFFFAOYSA-N
XLogP4.52
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 20885876) is N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCC4)CC3)s2)cc1.
What is the InChIKey of N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is ZCVJRSKFVAZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-18-8-10-20(11-9-18)26-17-22-7-4-14-31(22)25-29-28-24(33-25)30-15-12-19(13-16-30)23(32)27-21-5-2-3-6-21/h4,7-11,14,19,21,26H,2-3,5-6,12-13,15-17H2,1H3,(H,27,32).
What are the key properties of N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20885876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).