5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile

C19H18ClN5O3S2 — CID 155378396

IUPAC5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC[C@@H]1C(n2sc(Nc3c(Cl)ccc4ncccc34)c(C#N)c2=O)CCN1S(C)(=O)=O
InChIInChI=1S/C19H18ClN5O3S2/c1-11-16(7-9-24(11)30(2,27)28)25-19(26)13(10-21)18(29-25)23-17-12-4-3-8-22-15(12)6-5-14(17)20/h3-6,8,11,16,23H,7,9H2,1-2H3/t11-,16?/m1/s1
InChIKeyIXDAUHFTTQVRKW-ZVDHGWRTSA-N
MW463.97 g/mol
LogP3.32
Rot. Bonds4

About 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile

5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 155378396) has the molecular formula C19H18ClN5O3S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID155378396
Molecular FormulaC19H18ClN5O3S2
Molecular Weight463.97 g/mol
Exact Mass463.05
IUPAC Name5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC[C@@H]1C(n2sc(Nc3c(Cl)ccc4ncccc34)c(C#N)c2=O)CCN1S(C)(=O)=O
InChIInChI=1S/C19H18ClN5O3S2/c1-11-16(7-9-24(11)30(2,27)28)25-19(26)13(10-21)18(29-25)23-17-12-4-3-8-22-15(12)6-5-14(17)20/h3-6,8,11,16,23H,7,9H2,1-2H3/t11-,16?/m1/s1
InChIKeyIXDAUHFTTQVRKW-ZVDHGWRTSA-N
XLogP3.32
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile (CID 155378396) is 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile is C[C@@H]1C(n2sc(Nc3c(Cl)ccc4ncccc34)c(C#N)c2=O)CCN1S(C)(=O)=O.
What is the InChIKey of 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is IXDAUHFTTQVRKW-ZVDHGWRTSA-N. The full InChI is InChI=1S/C19H18ClN5O3S2/c1-11-16(7-9-24(11)30(2,27)28)25-19(26)13(10-21)18(29-25)23-17-12-4-3-8-22-15(12)6-5-14(17)20/h3-6,8,11,16,23H,7,9H2,1-2H3/t11-,16?/m1/s1.
What are the key properties of 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 463.97 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloroquinolin-5-yl)amino]-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-3-yl]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 155378396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).