N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide

C23H31N5O2S — CID 46378801

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1
InChIInChI=1S/C23H31N5O2S/c29-20(24-13-10-16-6-2-1-3-7-16)17-11-14-27(15-12-17)23-26-28-21(30)18-8-4-5-9-19(18)25-22(28)31-23/h6,17H,1-5,7-15H2,(H,24,29)
InChIKeyYOHFSBCKBAAJNU-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.25
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide (PubChem CID 46378801) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
PubChem CID46378801
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1
InChIInChI=1S/C23H31N5O2S/c29-20(24-13-10-16-6-2-1-3-7-16)17-11-14-27(15-12-17)23-26-28-21(30)18-8-4-5-9-19(18)25-22(28)31-23/h6,17H,1-5,7-15H2,(H,24,29)
InChIKeyYOHFSBCKBAAJNU-UHFFFAOYSA-N
XLogP3.25
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-cyclohex-1-en-1-ylethyl)-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 3240049
2-[2-[4-(2-Cyclopentylacetyl)piperazin-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 168279726
2-[2-[4-(2-Cyclohexylacetyl)piperazin-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 168288149
2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 20886625
N-(3-Methylbutyl)-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-4-carboxamide
CID 20886628
N-Ethyl-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 20893375
N-Cyclopentyl-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-3-carboxamide
CID 46378706
N-cyclopentyl-1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378775
N-butyl-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378810
1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-[3-(1-pyrrolidinyl)propyl]-4-piperidinecarboxamide
CID 46378819
N-[2-(1-Cyclohexenyl)ethyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL)-4-piperidinecarboxamide
CID 3238784
N-(butan-2-yl)-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-4-carboxamide
CID 20893297

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide (CID 46378801) is N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide?
The InChIKey is YOHFSBCKBAAJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c29-20(24-13-10-16-6-2-1-3-7-16)17-11-14-27(15-12-17)23-26-28-21(30)18-8-4-5-9-19(18)25-22(28)31-23/h6,17H,1-5,7-15H2,(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46378801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).