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

C24H34N6O2S — CID 22513407

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1cccc(C)c1
InChIInChI=1S/C24H34N6O2S/c1-3-28(20-8-4-7-18(2)17-20)13-6-12-25-22(32)19-10-15-29(16-11-19)23-26-27-24(33-23)30-14-5-9-21(30)31/h4,7-8,17,19H,3,5-6,9-16H2,1-2H3,(H,25,32)
InChIKeyDTNVPBZTYZBSOR-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.22
Rot. Bonds9

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

N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 22513407) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID22513407
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1cccc(C)c1
InChIInChI=1S/C24H34N6O2S/c1-3-28(20-8-4-7-18(2)17-20)13-6-12-25-22(32)19-10-15-29(16-11-19)23-26-27-24(33-23)30-14-5-9-21(30)31/h4,7-8,17,19H,3,5-6,9-16H2,1-2H3,(H,25,32)
InChIKeyDTNVPBZTYZBSOR-UHFFFAOYSA-N
XLogP3.22
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 22513407) is N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CCN(CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is DTNVPBZTYZBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-3-28(20-8-4-7-18(2)17-20)13-6-12-25-22(32)19-10-15-29(16-11-19)23-26-27-24(33-23)30-14-5-9-21(30)31/h4,7-8,17,19H,3,5-6,9-16H2,1-2H3,(H,25,32).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 22513407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).