N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide

C21H22ClN3OS — CID 42743666

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)CSc1ccccc1
InChIInChI=1S/C21H22ClN3OS/c1-25(21(26)15-27-17-6-3-2-4-7-17)13-5-11-23-19-10-12-24-20-14-16(22)8-9-18(19)20/h2-4,6-10,12,14H,5,11,13,15H2,1H3,(H,23,24)
InChIKeyIQYLLVMKPROSPM-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.94
Rot. Bonds8

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide (PubChem CID 42743666) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide
PubChem CID42743666
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)CSc1ccccc1
InChIInChI=1S/C21H22ClN3OS/c1-25(21(26)15-27-17-6-3-2-4-7-17)13-5-11-23-19-10-12-24-20-14-16(22)8-9-18(19)20/h2-4,6-10,12,14H,5,11,13,15H2,1H3,(H,23,24)
InChIKeyIQYLLVMKPROSPM-UHFFFAOYSA-N
XLogP4.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Chloroquine
CID 2719
(-)-Chloroquine
CID 444810
(+)-Chloroquine
CID 639540
Quinoline, 7-chloro-4-((4-(diethylamino)cyclohexyl)amino)-
CID 208605
N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloro-quinolin-4-amine
CID 44819634
2-[(7-Chloro-4-quinolinyl)sulfanyl]acetic acid
CID 224672
Desmethylchloroquine
CID 3811576
N-benzyl-7-chloroquinolin-4-amine
CID 4798096
N-(2-chloro-3-pyridinyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2098997
7-chloro-N-[[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl]quinolin-4-amine
CID 71454606
7-chloro-N-[(4-phenylthiazol-2-yl)methyl]quinolin-4-amine
CID 71458169
7-Chloro-4-[p-acetamidobenzenesulfonyl]quinoline
CID 280101

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide (CID 42743666) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide is CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)CSc1ccccc1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide?
The InChIKey is IQYLLVMKPROSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-25(21(26)15-27-17-6-3-2-4-7-17)13-5-11-23-19-10-12-24-20-14-16(22)8-9-18(19)20/h2-4,6-10,12,14H,5,11,13,15H2,1H3,(H,23,24).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide has a molecular weight of 399.95 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 42743666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).