N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide

C30H35N5O4S — CID 178094139

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C3CCNCC3)cc12
InChIInChI=1S/C30H35N5O4S/c1-20-15-21(16-29(36)34-22-18-33-35(19-22)30(2,3)4)5-8-27(20)39-28-11-14-32-26-7-6-24(17-25(26)28)40(37,38)23-9-12-31-13-10-23/h5-8,11,14-15,17-19,23,31H,9-10,12-13,16H2,1-4H3,(H,34,36)
InChIKeyNGDMQVDZQZQPTD-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.99
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide (PubChem CID 178094139) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
PubChem CID178094139
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C3CCNCC3)cc12
InChIInChI=1S/C30H35N5O4S/c1-20-15-21(16-29(36)34-22-18-33-35(19-22)30(2,3)4)5-8-27(20)39-28-11-14-32-26-7-6-24(17-25(26)28)40(37,38)23-9-12-31-13-10-23/h5-8,11,14-15,17-19,23,31H,9-10,12-13,16H2,1-4H3,(H,34,36)
InChIKeyNGDMQVDZQZQPTD-UHFFFAOYSA-N
XLogP4.99
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032366
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane
CID 171646314
N-(1-tert-butylpyrazol-4-yl)-2-[4-(6-cyclobutyloxyquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 171645441
N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
CID 171646247
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032378
2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide
CID 178032432
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
CID 178032377
N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 171646024
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645964
N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide
CID 171645468

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide (CID 178094139) is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)(=O)C3CCNCC3)cc12.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
The InChIKey is NGDMQVDZQZQPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-20-15-21(16-29(36)34-22-18-33-35(19-22)30(2,3)4)5-8-27(20)39-28-11-14-32-26-7-6-24(17-25(26)28)40(37,38)23-9-12-31-13-10-23/h5-8,11,14-15,17-19,23,31H,9-10,12-13,16H2,1-4H3,(H,34,36).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide has a molecular weight of 561.71 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 178094139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).