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

C17H15ClN4O3S — CID 122637680

IUPAC2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile
SMILESCOc1cc2[nH]c(=O)c([C@H](C)Nc3nc(OC)c(C#N)s3)cc2cc1Cl
InChIInChI=1S/C17H15ClN4O3S/c1-8(20-17-22-16(25-3)14(7-19)26-17)10-4-9-5-11(18)13(24-2)6-12(9)21-15(10)23/h4-6,8H,1-3H3,(H,20,22)(H,21,23)/t8-/m0/s1
InChIKeyBIZGWOBRVWBBSO-QMMMGPOBSA-N
MW390.85 g/mol
LogP3.70
Rot. Bonds5

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

2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile (PubChem CID 122637680) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile
PubChem CID122637680
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile
SMILESCOc1cc2[nH]c(=O)c([C@H](C)Nc3nc(OC)c(C#N)s3)cc2cc1Cl
InChIInChI=1S/C17H15ClN4O3S/c1-8(20-17-22-16(25-3)14(7-19)26-17)10-4-9-5-11(18)13(24-2)6-12(9)21-15(10)23/h4-6,8H,1-3H3,(H,20,22)(H,21,23)/t8-/m0/s1
InChIKeyBIZGWOBRVWBBSO-QMMMGPOBSA-N
XLogP3.70
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile
CID 122637734
CID 154597526
CID 154597526
methyl N-[3-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]phenyl]carbamate
CID 118955725
6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953545
6-chloro-3-[1-[(4-imidazol-1-yl-2-pyridinyl)amino]ethyl]-7-methoxy-1H-quinolin-2-one
CID 134364024
6-chloro-7-methoxy-3-[1-[3-(5-methyltetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one
CID 135378403
6-chloro-7-methoxy-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 122637599
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile
CID 118953970
2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile
CID 146222029
6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 122637496
3-[4-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 154975043

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile (CID 122637680) is 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile is COc1cc2[nH]c(=O)c([C@H](C)Nc3nc(OC)c(C#N)s3)cc2cc1Cl.
What is the InChIKey of 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile?
The InChIKey is BIZGWOBRVWBBSO-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-8(20-17-22-16(25-3)14(7-19)26-17)10-4-9-5-11(18)13(24-2)6-12(9)21-15(10)23/h4-6,8H,1-3H3,(H,20,22)(H,21,23)/t8-/m0/s1.
What are the key properties of 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile?
2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile has a molecular weight of 390.85 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 122637680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).