2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one

C19H22N4O3S — CID 108729575

IUPAC2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one
SMILESCc1nnc(N2CCN(C(=O)c3ccc4c(c3)C(=O)CC(C)(C)O4)CC2)s1
InChIInChI=1S/C19H22N4O3S/c1-12-20-21-18(27-12)23-8-6-22(7-9-23)17(25)13-4-5-16-14(10-13)15(24)11-19(2,3)26-16/h4-5,10H,6-9,11H2,1-3H3
InChIKeyZNCATJAJCPVIJI-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.55
Rot. Bonds2

About 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one

2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one (PubChem CID 108729575) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one
PubChem CID108729575
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one
SMILESCc1nnc(N2CCN(C(=O)c3ccc4c(c3)C(=O)CC(C)(C)O4)CC2)s1
InChIInChI=1S/C19H22N4O3S/c1-12-20-21-18(27-12)23-8-6-22(7-9-23)17(25)13-4-5-16-14(10-13)15(24)11-19(2,3)26-16/h4-5,10H,6-9,11H2,1-3H3
InChIKeyZNCATJAJCPVIJI-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-6-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-3H-chromen-4-one
CID 108731884
1-(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 108805167
5-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-1,3-dihydroindol-2-one
CID 108809003
(4-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753221
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729477
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805183
N-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793302
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805106
(4-hexoxyphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753270
[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
CID 163005695

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one (CID 108729575) is 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one is Cc1nnc(N2CCN(C(=O)c3ccc4c(c3)C(=O)CC(C)(C)O4)CC2)s1.
What is the InChIKey of 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one?
The InChIKey is ZNCATJAJCPVIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12-20-21-18(27-12)23-8-6-22(7-9-23)17(25)13-4-5-16-14(10-13)15(24)11-19(2,3)26-16/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one?
2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one has a molecular weight of 386.48 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]-3H-chromen-4-one is sourced from PubChem (CID 108729575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).