1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea

C21H22ClN5OS2 — CID 87694942

IUPAC1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
SMILESCSc1ccccc1NC(=O)N(S)C1CCN(c2ncnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H22ClN5OS2/c1-30-19-5-3-2-4-17(19)25-21(28)27(29)15-8-10-26(11-9-15)20-16-7-6-14(22)12-18(16)23-13-24-20/h2-7,12-13,15,29H,8-11H2,1H3,(H,25,28)
InChIKeyJZSFINBXRQGPQN-UHFFFAOYSA-N
MW460.03 g/mol
LogP5.35
Rot. Bonds4

About 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea

1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea (PubChem CID 87694942) has the molecular formula C21H22ClN5OS2 and a molecular weight of 460.03 g/mol. Its IUPAC name is 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
PubChem CID87694942
Molecular FormulaC21H22ClN5OS2
Molecular Weight460.03 g/mol
Exact Mass459.10
IUPAC Name1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
SMILESCSc1ccccc1NC(=O)N(S)C1CCN(c2ncnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H22ClN5OS2/c1-30-19-5-3-2-4-17(19)25-21(28)27(29)15-8-10-26(11-9-15)20-16-7-6-14(22)12-18(16)23-13-24-20/h2-7,12-13,15,29H,8-11H2,1H3,(H,25,28)
InChIKeyJZSFINBXRQGPQN-UHFFFAOYSA-N
XLogP5.35
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
CID 87694799
1-(7-chloroquinazolin-4-yl)piperidin-4-ol
CID 17488821
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87694987
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
CID 86839632
2-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 87015310
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-methylfuran-3-carboxamide
CID 86884110
1-(7-chloroquinazolin-4-yl)-N,N-dimethylpiperidin-3-amine
CID 86885508
N-(5-chloro-2-pyridinyl)-1-(6-methylsulfanylquinazolin-4-yl)piperidine-4-carboxamide
CID 167785418
1-(6-chloroquinazolin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163352823
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2,5-difluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 87611497
4-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]methyl]morpholine
CID 87015234

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
The IUPAC name of 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea (CID 87694942) is 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
The canonical SMILES for 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea is CSc1ccccc1NC(=O)N(S)C1CCN(c2ncnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
The InChIKey is JZSFINBXRQGPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS2/c1-30-19-5-3-2-4-17(19)25-21(28)27(29)15-8-10-26(11-9-15)20-16-7-6-14(22)12-18(16)23-13-24-20/h2-7,12-13,15,29H,8-11H2,1H3,(H,25,28).
What are the key properties of 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea has a molecular weight of 460.03 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea is sourced from PubChem (CID 87694942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).