ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide

C31H46N4O4S — CID 143371591

IUPACethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
SMILESCC.CC.CSOCCCOc1ccc2c(C3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2c1
InChIInChI=1S/C27H34N4O4S.2C2H6/c1-19(2)35-22-7-5-21(6-8-22)30-27(32)31-13-11-20(12-14-31)26-24-10-9-23(17-25(24)28-18-29-26)33-15-4-16-34-36-3;2*1-2/h5-10,17-20H,4,11-16H2,1-3H3,(H,30,32);2*1-2H3
InChIKeyOCKWGCLGLJNIGS-UHFFFAOYSA-N
MW570.80 g/mol
LogP7.94
Rot. Bonds10

About ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide

ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide (PubChem CID 143371591) has the molecular formula C31H46N4O4S and a molecular weight of 570.80 g/mol. Its IUPAC name is ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Nameethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
PubChem CID143371591
Molecular FormulaC31H46N4O4S
Molecular Weight570.80 g/mol
Exact Mass570.32
IUPAC Nameethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
SMILESCC.CC.CSOCCCOc1ccc2c(C3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2c1
InChIInChI=1S/C27H34N4O4S.2C2H6/c1-19(2)35-22-7-5-21(6-8-22)30-27(32)31-13-11-20(12-14-31)26-24-10-9-23(17-25(24)28-18-29-26)33-15-4-16-34-36-3;2*1-2/h5-10,17-20H,4,11-16H2,1-3H3,(H,30,32);2*1-2H3
InChIKeyOCKWGCLGLJNIGS-UHFFFAOYSA-N
XLogP7.94
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 58770635
4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 174565061
4-[7-[3-(4-methylpiperazin-1-yl)propylamino]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 58770684
4-(6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 58770827
methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 143371093
4-[6-(piperidin-1-ylmethyl)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 70645287
N,N-dimethyl-4-[3-[4-[1-[(4-morpholin-4-ylphenyl)carbamoyl]piperidin-4-yl]quinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
CID 58770754
N-(4-morpholin-4-ylphenyl)-4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 143371667
N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 58770838
N-(4-morpholin-4-ylphenyl)-4-[7-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide
CID 58770802
4-(6-ethyl-7-methylquinazolin-4-yl)-N-[4-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
CID 143371035
4-[7-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770712

Frequently Asked Questions

What is the IUPAC name of ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The IUPAC name of ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide (CID 143371591) is ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide is CC.CC.CSOCCCOc1ccc2c(C3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2c1.
What is the InChIKey of ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The InChIKey is OCKWGCLGLJNIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S.2C2H6/c1-19(2)35-22-7-5-21(6-8-22)30-27(32)31-13-11-20(12-14-31)26-24-10-9-23(17-25(24)28-18-29-26)33-15-4-16-34-36-3;2*1-2/h5-10,17-20H,4,11-16H2,1-3H3,(H,30,32);2*1-2H3.
What are the key properties of ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide has a molecular weight of 570.80 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 143371591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).