6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide

C27H27BrN4O5S — CID 22105644

IUPAC6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C(=O)NS(=O)(=O)c2c(C)noc2C)cn1
InChIInChI=1S/C27H27BrN4O5S/c1-4-32(16-22-14-23(28)11-12-24(22)36-17-20-8-6-5-7-9-20)25-13-10-21(15-29-25)27(33)31-38(34,35)26-18(2)30-37-19(26)3/h5-15H,4,16-17H2,1-3H3,(H,31,33)
InChIKeyNDKKSJFZGMTPLS-UHFFFAOYSA-N
MW599.51 g/mol
LogP5.17
Rot. Bonds10

About 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide

6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide (PubChem CID 22105644) has the molecular formula C27H27BrN4O5S and a molecular weight of 599.51 g/mol. Its IUPAC name is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
PubChem CID22105644
Molecular FormulaC27H27BrN4O5S
Molecular Weight599.51 g/mol
Exact Mass598.09
IUPAC Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C(=O)NS(=O)(=O)c2c(C)noc2C)cn1
InChIInChI=1S/C27H27BrN4O5S/c1-4-32(16-22-14-23(28)11-12-24(22)36-17-20-8-6-5-7-9-20)25-13-10-21(15-29-25)27(33)31-38(34,35)26-18(2)30-37-19(26)3/h5-15H,4,16-17H2,1-3H3,(H,31,33)
InChIKeyNDKKSJFZGMTPLS-UHFFFAOYSA-N
XLogP5.17
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid
CID 70292670
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
CID 22105645
6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
CID 22105580
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-ethylsulfanylpyridine-3-carboxamide
CID 71933676
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate
CID 22105557
N-[6-[benzyl(methyl)amino]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113012046
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide (CID 22105644) is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide is CCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C(=O)NS(=O)(=O)c2c(C)noc2C)cn1.
What is the InChIKey of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide?
The InChIKey is NDKKSJFZGMTPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O5S/c1-4-32(16-22-14-23(28)11-12-24(22)36-17-20-8-6-5-7-9-20)25-13-10-21(15-29-25)27(33)31-38(34,35)26-18(2)30-37-19(26)3/h5-15H,4,16-17H2,1-3H3,(H,31,33).
What are the key properties of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide?
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 599.51 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 22105644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).