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

C26H29N5O3S2 — CID 176658311

IUPAC1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one
SMILESCc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1ccc2c(c1)CCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C26H29N5O3S2/c1-17-25(19-10-13-21-18(16-19)6-5-15-31(21)36(33,34)20-11-12-20)35-26(27-17)29-22-7-4-8-23(28-22)30-14-3-2-9-24(30)32/h4,7-8,10,13,16,20H,2-3,5-6,9,11-12,14-15H2,1H3,(H,27,28,29)
InChIKeyPGHOTCUJCKLBSB-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.02
Rot. Bonds6

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

1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one (PubChem CID 176658311) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one
PubChem CID176658311
Molecular FormulaC26H29N5O3S2
Molecular Weight523.68 g/mol
Exact Mass523.17
IUPAC Name1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one
SMILESCc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1ccc2c(c1)CCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C26H29N5O3S2/c1-17-25(19-10-13-21-18(16-19)6-5-15-31(21)36(33,34)20-11-12-20)35-26(27-17)29-22-7-4-8-23(28-22)30-14-3-2-9-24(30)32/h4,7-8,10,13,16,20H,2-3,5-6,9,11-12,14-15H2,1H3,(H,27,28,29)
InChIKeyPGHOTCUJCKLBSB-UHFFFAOYSA-N
XLogP5.02
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one?
The IUPAC name of 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one (CID 176658311) is 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one.
What is the SMILES notation for 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one?
The canonical SMILES for 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one is Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1ccc2c(c1)CCCN2S(=O)(=O)C1CC1.
What is the InChIKey of 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one?
The InChIKey is PGHOTCUJCKLBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-17-25(19-10-13-21-18(16-19)6-5-15-31(21)36(33,34)20-11-12-20)35-26(27-17)29-22-7-4-8-23(28-22)30-14-3-2-9-24(30)32/h4,7-8,10,13,16,20H,2-3,5-6,9,11-12,14-15H2,1H3,(H,27,28,29).
What are the key properties of 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one?
1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one has a molecular weight of 523.68 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-(1-cyclopropylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-2-one is sourced from PubChem (CID 176658311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).