[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

C21H20N4O3S — CID 71818579

IUPAC[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESCc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ncccc2C1C
InChIInChI=1S/C21H20N4O3S/c1-12-15-4-3-8-22-16(15)7-9-25(12)20(26)19-13(2)29-21(24-19)23-14-5-6-17-18(10-14)28-11-27-17/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,23,24)
InChIKeyXCECBBSCBREWRA-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.08
Rot. Bonds3

About [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (PubChem CID 71818579) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
PubChem CID71818579
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESCc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ncccc2C1C
InChIInChI=1S/C21H20N4O3S/c1-12-15-4-3-8-22-16(15)7-9-25(12)20(26)19-13(2)29-21(24-19)23-14-5-6-17-18(10-14)28-11-27-17/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,23,24)
InChIKeyXCECBBSCBREWRA-UHFFFAOYSA-N
XLogP4.08
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 5033819
4-((5-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)thiazol-4-ylamino)methyl)-N-methylpicolinamide
CID 11561411
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56944680
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
(2,3-Dimethylpiperidin-1-yl)-[2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-5-methyl-1,3-thiazol-4-yl]methanone
CID 71818433
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818577
[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818578
N-(1,3-benzodioxol-5-yl)-3-methyl-6-phenyl-2-imidazo[2,1-b]thiazolecarboxamide
CID 3236662
N-(3,4-Dimethoxyphenyl)-5-methyl-4-oxo-3-{2-oxo-2-[4-(pyridin-2-YL)piperazin-1-YL]ethyl}-3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 4125480
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 51002931
N-Benzo[1,3]dioxol-5-yl-2-{4-[4-(4-fluoro-phenyl)-thiazol-2-yl]-piperazin-1-yl}-acetamide
CID 647105

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (CID 71818579) is [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is Cc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ncccc2C1C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The InChIKey is XCECBBSCBREWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-15-4-3-8-22-16(15)7-9-25(12)20(26)19-13(2)29-21(24-19)23-14-5-6-17-18(10-14)28-11-27-17/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,23,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone has a molecular weight of 408.48 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 71818579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).