2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile

C19H19ClN4O2S — CID 122637548

IUPAC2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)sc1C#N
InChIInChI=1S/C19H19ClN4O2S/c1-9(2)26-16-7-15-12(6-14(16)20)5-13(18(25)24-15)10(3)22-19-23-11(4)17(8-21)27-19/h5-7,9-10H,1-4H3,(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyJOQQEMBVVWOTNK-JTQLQIEISA-N
MW402.91 g/mol
LogP4.78
Rot. Bonds5

About 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile

2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 122637548) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile
PubChem CID122637548
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)sc1C#N
InChIInChI=1S/C19H19ClN4O2S/c1-9(2)26-16-7-15-12(6-14(16)20)5-13(18(25)24-15)10(3)22-19-23-11(4)17(8-21)27-19/h5-7,9-10H,1-4H3,(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyJOQQEMBVVWOTNK-JTQLQIEISA-N
XLogP4.78
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile (CID 122637548) is 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)sc1C#N.
What is the InChIKey of 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is JOQQEMBVVWOTNK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-9(2)26-16-7-15-12(6-14(16)20)5-13(18(25)24-15)10(3)22-19-23-11(4)17(8-21)27-19/h5-7,9-10H,1-4H3,(H,22,23)(H,24,25)/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile?
2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 402.91 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 122637548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).