3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one

C25H27N5O4S2 — CID 176658342

IUPAC3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1ccc2c(c1)CCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C25H27N5O4S2/c1-16-23(18-8-11-20-17(15-18)5-3-13-30(20)36(32,33)19-9-10-19)35-24(26-16)28-21-6-2-7-22(27-21)29-12-4-14-34-25(29)31/h2,6-8,11,15,19H,3-5,9-10,12-14H2,1H3,(H,26,27,28)
InChIKeyJJPQSQQNECLPPI-UHFFFAOYSA-N
MW525.66 g/mol
LogP4.85
Rot. Bonds6

About 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one

3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one (PubChem CID 176658342) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one
PubChem CID176658342
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC Name3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1ccc2c(c1)CCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C25H27N5O4S2/c1-16-23(18-8-11-20-17(15-18)5-3-13-30(20)36(32,33)19-9-10-19)35-24(26-16)28-21-6-2-7-22(27-21)29-12-4-14-34-25(29)31/h2,6-8,11,15,19H,3-5,9-10,12-14H2,1H3,(H,26,27,28)
InChIKeyJJPQSQQNECLPPI-UHFFFAOYSA-N
XLogP4.85
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one (CID 176658342) is 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one is Cc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1ccc2c(c1)CCCN2S(=O)(=O)C1CC1.
What is the InChIKey of 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one?
The InChIKey is JJPQSQQNECLPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-16-23(18-8-11-20-17(15-18)5-3-13-30(20)36(32,33)19-9-10-19)35-24(26-16)28-21-6-2-7-22(27-21)29-12-4-14-34-25(29)31/h2,6-8,11,15,19H,3-5,9-10,12-14H2,1H3,(H,26,27,28).
What are the key properties of 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one?
3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one has a molecular weight of 525.66 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 176658342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).