2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol

C16H20ClN3OS — CID 157040643

IUPAC2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol
SMILESCOc1cc2ncnc(N3CCC(CCS)CC3)c2cc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-21-15-9-14-12(8-13(15)17)16(19-10-18-14)20-5-2-11(3-6-20)4-7-22/h8-11,22H,2-7H2,1H3
InChIKeyCPZWGGPGYJMBMC-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.83
Rot. Bonds4

About 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol

2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol (PubChem CID 157040643) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol.

Molecular Properties

Compound Name2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol
PubChem CID157040643
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol
SMILESCOc1cc2ncnc(N3CCC(CCS)CC3)c2cc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-21-15-9-14-12(8-13(15)17)16(19-10-18-14)20-5-2-11(3-6-20)4-7-22/h8-11,22H,2-7H2,1H3
InChIKeyCPZWGGPGYJMBMC-UHFFFAOYSA-N
XLogP3.83
TPSA38.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
CID 155100120
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine
CID 142539742
6-chloro-7-methoxy-4-(2-methylsulfanyl-2,8-diazaspiro[4.5]decan-8-yl)quinazoline
CID 157040832
6,7-dimethoxy-4-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]quinazoline
CID 154575992
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876
3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one
CID 57277221
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol?
The IUPAC name of 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol (CID 157040643) is 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol.
What is the SMILES notation for 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol?
The canonical SMILES for 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol is COc1cc2ncnc(N3CCC(CCS)CC3)c2cc1Cl.
What is the InChIKey of 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol?
The InChIKey is CPZWGGPGYJMBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-21-15-9-14-12(8-13(15)17)16(19-10-18-14)20-5-2-11(3-6-20)4-7-22/h8-11,22H,2-7H2,1H3.
What are the key properties of 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol?
2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol has a molecular weight of 337.88 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol is sourced from PubChem (CID 157040643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).