[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C21H23N5O3S — CID 23802667

IUPAC[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1nnc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)s1
InChIInChI=1S/C21H23N5O3S/c1-12(2)26-9-8-17-15(10-26)19(14-6-4-5-7-16(14)22-17)20(28)29-11-18(27)23-21-25-24-13(3)30-21/h4-7,12H,8-11H2,1-3H3,(H,23,25,27)
InChIKeyKFODOSIGHQFBFC-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.96
Rot. Bonds5

About [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23802667) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23802667
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1nnc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)s1
InChIInChI=1S/C21H23N5O3S/c1-12(2)26-9-8-17-15(10-26)19(14-6-4-5-7-16(14)22-17)20(28)29-11-18(27)23-21-25-24-13(3)30-21/h4-7,12H,8-11H2,1-3H3,(H,23,25,27)
InChIKeyKFODOSIGHQFBFC-UHFFFAOYSA-N
XLogP2.96
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971590
[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915601
[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859864
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859852
[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887716
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773927
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25049554
(2-anilino-2-oxoethyl) 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915561
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915712
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887651
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860021
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23993274

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23802667) is [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is Cc1nnc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)s1.
What is the InChIKey of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is KFODOSIGHQFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-12(2)26-9-8-17-15(10-26)19(14-6-4-5-7-16(14)22-17)20(28)29-11-18(27)23-21-25-24-13(3)30-21/h4-7,12H,8-11H2,1-3H3,(H,23,25,27).
What are the key properties of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23802667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).