N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide

C22H29N5O2S — CID 140583632

IUPACN-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
SMILESCCc1nnc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)C2CCCCN2)s1
InChIInChI=1S/C22H29N5O2S/c1-2-20-26-27-22(30-20)25-19(28)14-13-17(12-11-16-8-4-3-5-9-16)24-21(29)18-10-6-7-15-23-18/h3-5,8-9,13-14,17-18,23H,2,6-7,10-12,15H2,1H3,(H,24,29)(H,25,27,28)/b14-13+/t17-,18?/m0/s1
InChIKeySOGRFVSGNLHWME-CDZVJMEDSA-N
MW427.57 g/mol
LogP2.85
Rot. Bonds9

About N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide

N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide (PubChem CID 140583632) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
PubChem CID140583632
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
SMILESCCc1nnc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)C2CCCCN2)s1
InChIInChI=1S/C22H29N5O2S/c1-2-20-26-27-22(30-20)25-19(28)14-13-17(12-11-16-8-4-3-5-9-16)24-21(29)18-10-6-7-15-23-18/h3-5,8-9,13-14,17-18,23H,2,6-7,10-12,15H2,1H3,(H,24,29)(H,25,27,28)/b14-13+/t17-,18?/m0/s1
InChIKeySOGRFVSGNLHWME-CDZVJMEDSA-N
XLogP2.85
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
The IUPAC name of N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide (CID 140583632) is N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
The canonical SMILES for N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide is CCc1nnc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)C2CCCCN2)s1.
What is the InChIKey of N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
The InChIKey is SOGRFVSGNLHWME-CDZVJMEDSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-2-20-26-27-22(30-20)25-19(28)14-13-17(12-11-16-8-4-3-5-9-16)24-21(29)18-10-6-7-15-23-18/h3-5,8-9,13-14,17-18,23H,2,6-7,10-12,15H2,1H3,(H,24,29)(H,25,27,28)/b14-13+/t17-,18?/m0/s1.
What are the key properties of N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide?
N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 140583632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).