4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide

C27H35N5O5S — CID 174565061

IUPAC4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCC(c3ncnc4cc(OCCC(N)S(C)(=O)=O)ccc34)CC2)cc1
InChIInChI=1S/C27H35N5O5S/c1-18(2)37-21-6-4-20(5-7-21)31-27(33)32-13-10-19(11-14-32)26-23-9-8-22(16-24(23)29-17-30-26)36-15-12-25(28)38(3,34)35/h4-9,16-19,25H,10-15,28H2,1-3H3,(H,31,33)
InChIKeyQCFIZYYUXHPFQP-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.93
Rot. Bonds9

About 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide

4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide (PubChem CID 174565061) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
PubChem CID174565061
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCC(c3ncnc4cc(OCCC(N)S(C)(=O)=O)ccc34)CC2)cc1
InChIInChI=1S/C27H35N5O5S/c1-18(2)37-21-6-4-20(5-7-21)31-27(33)32-13-10-19(11-14-32)26-23-9-8-22(16-24(23)29-17-30-26)36-15-12-25(28)38(3,34)35/h4-9,16-19,25H,10-15,28H2,1-3H3,(H,31,33)
InChIKeyQCFIZYYUXHPFQP-UHFFFAOYSA-N
XLogP3.93
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(7-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 58770635
ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 143371591
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
4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 58770835
4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
CID 69260341
N-(4-morpholin-4-ylphenyl)-4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 143371667
N,N-dimethyl-4-[3-[4-[1-[(4-morpholin-4-ylphenyl)carbamoyl]piperidin-4-yl]quinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
CID 58770754
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 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide (CID 174565061) is 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide is CC(C)Oc1ccc(NC(=O)N2CCC(c3ncnc4cc(OCCC(N)S(C)(=O)=O)ccc34)CC2)cc1.
What is the InChIKey of 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
The InChIKey is QCFIZYYUXHPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-18(2)37-21-6-4-20(5-7-21)31-27(33)32-13-10-19(11-14-32)26-23-9-8-22(16-24(23)29-17-30-26)36-15-12-25(28)38(3,34)35/h4-9,16-19,25H,10-15,28H2,1-3H3,(H,31,33).
What are the key properties of 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide?
4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-amino-3-methylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 174565061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).