[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

C27H25ClN4O3S — CID 23859864

IUPAC[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
SMILESCC(C)N1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3nc(-c4ccccc4Cl)cs3)c2C1
InChIInChI=1S/C27H25ClN4O3S/c1-16(2)32-12-11-22-19(13-32)25(18-8-4-6-10-21(18)29-22)26(34)35-14-24(33)31-27-30-23(15-36-27)17-7-3-5-9-20(17)28/h3-10,15-16H,11-14H2,1-2H3,(H,30,31,33)
InChIKeyQSGYPDDBCSQRIT-UHFFFAOYSA-N
MW521.04 g/mol
LogP5.57
Rot. Bonds6

About [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

[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 (PubChem CID 23859864) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23859864
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name[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
SMILESCC(C)N1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3nc(-c4ccccc4Cl)cs3)c2C1
InChIInChI=1S/C27H25ClN4O3S/c1-16(2)32-12-11-22-19(13-32)25(18-8-4-6-10-21(18)29-22)26(34)35-14-24(33)31-27-30-23(15-36-27)17-7-3-5-9-20(17)28/h3-10,15-16H,11-14H2,1-2H3,(H,30,31,33)
InChIKeyQSGYPDDBCSQRIT-UHFFFAOYSA-N
XLogP5.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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
[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
[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915601
[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 23885710
[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-[(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-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744443
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23742463
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23941763
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23962126
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971488
(2-anilino-2-oxoethyl) 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915561

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)N1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3nc(-c4ccccc4Cl)cs3)c2C1.
What is the InChIKey of [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?
The InChIKey is QSGYPDDBCSQRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-16(2)32-12-11-22-19(13-32)25(18-8-4-6-10-21(18)29-22)26(34)35-14-24(33)31-27-30-23(15-36-27)17-7-3-5-9-20(17)28/h3-10,15-16H,11-14H2,1-2H3,(H,30,31,33).
What are the key properties of [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?
[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 has a molecular weight of 521.04 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23859864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).