N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C21H35N7O2S — CID 22513504

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1
InChIInChI=1S/C21H35N7O2S/c1-2-25-12-14-26(15-13-25)9-5-8-22-19(30)17-6-3-10-27(16-17)20-23-24-21(31-20)28-11-4-7-18(28)29/h17H,2-16H2,1H3,(H,22,30)
InChIKeyNXYWJBPZFLAVOL-UHFFFAOYSA-N
MW449.63 g/mol
LogP1.03
Rot. Bonds8

About N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 22513504) has the molecular formula C21H35N7O2S and a molecular weight of 449.63 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID22513504
Molecular FormulaC21H35N7O2S
Molecular Weight449.63 g/mol
Exact Mass449.26
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1
InChIInChI=1S/C21H35N7O2S/c1-2-25-12-14-26(15-13-25)9-5-8-22-19(30)17-6-3-10-27(16-17)20-23-24-21(31-20)28-11-4-7-18(28)29/h17H,2-16H2,1H3,(H,22,30)
InChIKeyNXYWJBPZFLAVOL-UHFFFAOYSA-N
XLogP1.03
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 22513504) is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CCN1CCN(CCCNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is NXYWJBPZFLAVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O2S/c1-2-25-12-14-26(15-13-25)9-5-8-22-19(30)17-6-3-10-27(16-17)20-23-24-21(31-20)28-11-4-7-18(28)29/h17H,2-16H2,1H3,(H,22,30).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 449.63 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 22513504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).