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

C23H35N7O2S — CID 46378747

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1
InChIInChI=1S/C23H35N7O2S/c1-27-12-14-28(15-13-27)10-5-9-24-20(31)17-6-4-11-29(16-17)23-26-30-21(32)18-7-2-3-8-19(18)25-22(30)33-23/h17H,2-16H2,1H3,(H,24,31)
InChIKeyAHYSDJHKCCYSHF-UHFFFAOYSA-N
MW473.65 g/mol
LogP1.00
Rot. Bonds6

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

N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 46378747) has the molecular formula C23H35N7O2S and a molecular weight of 473.65 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID46378747
Molecular FormulaC23H35N7O2S
Molecular Weight473.65 g/mol
Exact Mass473.26
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCN1CCN(CCCNC(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1
InChIInChI=1S/C23H35N7O2S/c1-27-12-14-28(15-13-27)10-5-9-24-20(31)17-6-4-11-29(16-17)23-26-30-21(32)18-7-2-3-8-19(18)25-22(30)33-23/h17H,2-16H2,1H3,(H,24,31)
InChIKeyAHYSDJHKCCYSHF-UHFFFAOYSA-N
XLogP1.00
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-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-Cyclopentyl-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-3-carboxamide
CID 46378706
2-[3-(Morpholine-4-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 46378723
2-[3-(Piperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 46378742
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-[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
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-[3-(diethylamino)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378707

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (CID 46378747) is N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is CN1CCN(CCCNC(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is AHYSDJHKCCYSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O2S/c1-27-12-14-28(15-13-27)10-5-9-24-20(31)17-6-4-11-29(16-17)23-26-30-21(32)18-7-2-3-8-19(18)25-22(30)33-23/h17H,2-16H2,1H3,(H,24,31).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 473.65 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 46378747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).