N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide

C27H37ClN4O4S — CID 123737371

IUPACN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide
SMILESCC(C)S(=O)(=O)N1CCCC(CC(=O)Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)C1
InChIInChI=1S/C27H37ClN4O4S/c1-19(2)37(34,35)32-10-4-5-21(18-32)13-27(33)31-26-15-24(25(28)17-30-26)22-6-3-7-23(14-22)29-16-20-8-11-36-12-9-20/h3,6-7,14-15,17,19-21,29H,4-5,8-13,16,18H2,1-2H3,(H,30,31,33)
InChIKeyNLUKVCNSJUCYPJ-UHFFFAOYSA-N
MW549.14 g/mol
LogP5.02
Rot. Bonds9

About N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide

N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide (PubChem CID 123737371) has the molecular formula C27H37ClN4O4S and a molecular weight of 549.14 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide
PubChem CID123737371
Molecular FormulaC27H37ClN4O4S
Molecular Weight549.14 g/mol
Exact Mass548.22
IUPAC NameN-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide
SMILESCC(C)S(=O)(=O)N1CCCC(CC(=O)Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)C1
InChIInChI=1S/C27H37ClN4O4S/c1-19(2)37(34,35)32-10-4-5-21(18-32)13-27(33)31-26-15-24(25(28)17-30-26)22-6-3-7-23(14-22)29-16-20-8-11-36-12-9-20/h3,6-7,14-15,17,19-21,29H,4-5,8-13,16,18H2,1-2H3,(H,30,31,33)
InChIKeyNLUKVCNSJUCYPJ-UHFFFAOYSA-N
XLogP5.02
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.14
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 77401595
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-propan-2-ylsulfonylpiperidine-3-carboxamide
CID 67033474
[4-[[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methanol
CID 67691867
methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 77401600
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(2S)-oxolan-2-yl]ethanone
CID 158548924
1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
CID 123961806
tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67033613
tert-butyl N-[3-[2-[[(3R)-1-tert-butylpiperidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]phenyl]-N-(oxan-4-ylmethyl)carbamate
CID 67033539
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone
CID 159888925
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
CID 160595387
2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone
CID 58284751
5-[4-[[3-[2-[[5-[4-[[3-(2-acetamido-5-chloro-4-pyridinyl)anilino]methyl]oxan-2-yl]pyrrolidine-3-carbonyl]amino]-5-chloro-4-pyridinyl]anilino]methyl]oxan-2-yl]-N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]pyridine-3-carboxamide
CID 123460023

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide?
The IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide (CID 123737371) is N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide.
What is the SMILES notation for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide?
The canonical SMILES for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide is CC(C)S(=O)(=O)N1CCCC(CC(=O)Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)C1.
What is the InChIKey of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide?
The InChIKey is NLUKVCNSJUCYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O4S/c1-19(2)37(34,35)32-10-4-5-21(18-32)13-27(33)31-26-15-24(25(28)17-30-26)22-6-3-7-23(14-22)29-16-20-8-11-36-12-9-20/h3,6-7,14-15,17,19-21,29H,4-5,8-13,16,18H2,1-2H3,(H,30,31,33).
What are the key properties of N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide?
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide has a molecular weight of 549.14 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide is sourced from PubChem (CID 123737371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).