N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C22H26N6O2S — CID 3245357

IUPACN-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIInChI=1S/C22H26N6O2S/c29-19-6-3-11-28(19)22-26-25-21(31-22)27-12-8-15(9-13-27)20(30)23-10-7-16-14-24-18-5-2-1-4-17(16)18/h1-2,4-5,14-15,24H,3,6-13H2,(H,23,30)
InChIKeyFNSMKAFZZJLDNY-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.72
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 3245357) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID3245357
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIInChI=1S/C22H26N6O2S/c29-19-6-3-11-28(19)22-26-25-21(31-22)27-12-8-15(9-13-27)20(30)23-10-7-16-14-24-18-5-2-1-4-17(16)18/h1-2,4-5,14-15,24H,3,6-13H2,(H,23,30)
InChIKeyFNSMKAFZZJLDNY-UHFFFAOYSA-N
XLogP2.72
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 3245357) is N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is FNSMKAFZZJLDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c29-19-6-3-11-28(19)22-26-25-21(31-22)27-12-8-15(9-13-27)20(30)23-10-7-16-14-24-18-5-2-1-4-17(16)18/h1-2,4-5,14-15,24H,3,6-13H2,(H,23,30).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3245357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).