1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine

C25H25ClN4S — CID 10151529

IUPAC1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine
SMILESCc1nc(NC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)sc1-c1ccccc1
InChIInChI=1S/C25H25ClN4S/c1-16-24(17-5-3-2-4-6-17)31-25(28-16)30-20-10-8-19(9-11-20)29-22-13-14-27-23-15-18(26)7-12-21(22)23/h2-7,12-15,19-20H,8-11H2,1H3,(H,27,29)(H,28,30)
InChIKeyJVMWRRAUTWZBRI-UHFFFAOYSA-N
MW449.02 g/mol
LogP7.16
Rot. Bonds5

About 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine

1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine (PubChem CID 10151529) has the molecular formula C25H25ClN4S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine
PubChem CID10151529
Molecular FormulaC25H25ClN4S
Molecular Weight449.02 g/mol
Exact Mass448.15
IUPAC Name1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine
SMILESCc1nc(NC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)sc1-c1ccccc1
InChIInChI=1S/C25H25ClN4S/c1-16-24(17-5-3-2-4-6-17)31-25(28-16)30-20-10-8-19(9-11-20)29-22-13-14-27-23-15-18(26)7-12-21(22)23/h2-7,12-15,19-20H,8-11H2,1H3,(H,27,29)(H,28,30)
InChIKeyJVMWRRAUTWZBRI-UHFFFAOYSA-N
XLogP7.16
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine (CID 10151529) is 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine is Cc1nc(NC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)sc1-c1ccccc1.
What is the InChIKey of 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine?
The InChIKey is JVMWRRAUTWZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4S/c1-16-24(17-5-3-2-4-6-17)31-25(28-16)30-20-10-8-19(9-11-20)29-22-13-14-27-23-15-18(26)7-12-21(22)23/h2-7,12-15,19-20H,8-11H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine?
1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine has a molecular weight of 449.02 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-chloroquinolin-4-yl)-4-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 10151529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).