6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one

C20H18ClN5OS — CID 122637390

IUPAC6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESC[C@@H](Nc1ncc(-c2cncn2C2CC2)s1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C20H18ClN5OS/c1-11(15-7-12-6-13(21)2-5-16(12)25-19(15)27)24-20-23-9-18(28-20)17-8-22-10-26(17)14-3-4-14/h2,5-11,14H,3-4H2,1H3,(H,23,24)(H,25,27)/t11-/m1/s1
InChIKeyCSPYEYXNCHCWCF-LLVKDONJSA-N
MW411.92 g/mol
LogP5.01
Rot. Bonds5

About 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one

6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 122637390) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID122637390
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESC[C@@H](Nc1ncc(-c2cncn2C2CC2)s1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C20H18ClN5OS/c1-11(15-7-12-6-13(21)2-5-16(12)25-19(15)27)24-20-23-9-18(28-20)17-8-22-10-26(17)14-3-4-14/h2,5-11,14H,3-4H2,1H3,(H,23,24)(H,25,27)/t11-/m1/s1
InChIKeyCSPYEYXNCHCWCF-LLVKDONJSA-N
XLogP5.01
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.92
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 122637390) is 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one is C[C@@H](Nc1ncc(-c2cncn2C2CC2)s1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is CSPYEYXNCHCWCF-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-11(15-7-12-6-13(21)2-5-16(12)25-19(15)27)24-20-23-9-18(28-20)17-8-22-10-26(17)14-3-4-14/h2,5-11,14H,3-4H2,1H3,(H,23,24)(H,25,27)/t11-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 411.92 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[[5-(3-cyclopropylimidazol-4-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 122637390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).