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

C20H29N5O2S — CID 20886628

IUPACN-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1
InChIInChI=1S/C20H29N5O2S/c1-13(2)7-10-21-17(26)14-8-11-24(12-9-14)20-23-25-18(27)15-5-3-4-6-16(15)22-19(25)28-20/h13-14H,3-12H2,1-2H3,(H,21,26)
InChIKeyGQYKHQMRFOURSK-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.41
Rot. Bonds5

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

N-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide (PubChem CID 20886628) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(3-methylbutyl)-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-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
PubChem CID20886628
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
SMILESCC(C)CCNC(=O)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1
InChIInChI=1S/C20H29N5O2S/c1-13(2)7-10-21-17(26)14-8-11-24(12-9-14)20-23-25-18(27)15-5-3-4-6-16(15)22-19(25)28-20/h13-14H,3-12H2,1-2H3,(H,21,26)
InChIKeyGQYKHQMRFOURSK-UHFFFAOYSA-N
XLogP2.41
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-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-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
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-[2-(1-Cyclohexenyl)ethyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL)-4-piperidinecarboxamide
CID 3238784

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-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-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide (CID 20886628) is N-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide is CC(C)CCNC(=O)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1.
What is the InChIKey of N-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide?
The InChIKey is GQYKHQMRFOURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-13(2)7-10-21-17(26)14-8-11-24(12-9-14)20-23-25-18(27)15-5-3-4-6-16(15)22-19(25)28-20/h13-14H,3-12H2,1-2H3,(H,21,26).
What are the key properties of N-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide?
N-(3-methylbutyl)-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 403.55 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-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 20886628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).