2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine

C19H22ClN3OS — CID 144852435

IUPAC2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine
SMILESCc1noc(C)c1-c1cc(S)c2ccc(Cl)nc2c1.NC1CCCC1
InChIInChI=1S/C14H11ClN2OS.C5H11N/c1-7-14(8(2)18-17-7)9-5-11-10(12(19)6-9)3-4-13(15)16-11;6-5-3-1-2-4-5/h3-6,19H,1-2H3;5H,1-4,6H2
InChIKeyJCDZWKGGTPJVTD-UHFFFAOYSA-N
MW375.93 g/mol
LogP5.34
Rot. Bonds1

About 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine

2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine (PubChem CID 144852435) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine.

Molecular Properties

Compound Name2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine
PubChem CID144852435
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine
SMILESCc1noc(C)c1-c1cc(S)c2ccc(Cl)nc2c1.NC1CCCC1
InChIInChI=1S/C14H11ClN2OS.C5H11N/c1-7-14(8(2)18-17-7)9-5-11-10(12(19)6-9)3-4-13(15)16-11;6-5-3-1-2-4-5/h3-6,19H,1-2H3;5H,1-4,6H2
InChIKeyJCDZWKGGTPJVTD-UHFFFAOYSA-N
XLogP5.34
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.93
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
CID 118094028
cyclopentanamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-sulfanyl-1,3-dihydrobenzimidazole-2-thione
CID 144744126
4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid
CID 159549909
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinoline-5-sulfonamide
CID 144852412
4-N-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2,4-diamine
CID 69014628
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
3-(cyclopentylamino)sulfanyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine
CID 144744385
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338
4-(3-chloro-4-ethylphenyl)-3,5-dimethyl-1,2-oxazole
CID 143541732
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
1-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]piperidin-4-amine
CID 121441424
4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine?
The IUPAC name of 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine (CID 144852435) is 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine.
What is the SMILES notation for 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine?
The canonical SMILES for 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine is Cc1noc(C)c1-c1cc(S)c2ccc(Cl)nc2c1.NC1CCCC1.
What is the InChIKey of 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine?
The InChIKey is JCDZWKGGTPJVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS.C5H11N/c1-7-14(8(2)18-17-7)9-5-11-10(12(19)6-9)3-4-13(15)16-11;6-5-3-1-2-4-5/h3-6,19H,1-2H3;5H,1-4,6H2.
What are the key properties of 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine?
2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine has a molecular weight of 375.93 g/mol, XLogP of 5.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-thiol;cyclopentanamine is sourced from PubChem (CID 144852435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).