1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea

C22H23ClN4O2S — CID 87694987

IUPAC1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
SMILESCOc1ccc(NC(=O)N(S)C2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-29-18-5-3-16(4-6-18)25-22(28)27(30)17-9-12-26(13-10-17)21-8-11-24-20-14-15(23)2-7-19(20)21/h2-8,11,14,17,30H,9-10,12-13H2,1H3,(H,25,28)
InChIKeyNLLDQDXPMDDZPW-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.24
Rot. Bonds4

About 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea

1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea (PubChem CID 87694987) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
PubChem CID87694987
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
SMILESCOc1ccc(NC(=O)N(S)C2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-29-18-5-3-16(4-6-18)25-22(28)27(30)17-9-12-26(13-10-17)21-8-11-24-20-14-15(23)2-7-19(20)21/h2-8,11,14,17,30H,9-10,12-13H2,1H3,(H,25,28)
InChIKeyNLLDQDXPMDDZPW-UHFFFAOYSA-N
XLogP5.24
TPSA57.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea?
The IUPAC name of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea (CID 87694987) is 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea?
The canonical SMILES for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea is COc1ccc(NC(=O)N(S)C2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea?
The InChIKey is NLLDQDXPMDDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-29-18-5-3-16(4-6-18)25-22(28)27(30)17-9-12-26(13-10-17)21-8-11-24-20-14-15(23)2-7-19(20)21/h2-8,11,14,17,30H,9-10,12-13H2,1H3,(H,25,28).
What are the key properties of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea?
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea has a molecular weight of 442.97 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87694987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).