5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide

C21H22BrN5O3S — CID 59402616

IUPAC5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide
SMILESCSc1cc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c(Br)cn1
InChIInChI=1S/C21H22BrN5O3S/c1-21(2,3)16-10-17(27-30-16)26-20(29)25-13-7-5-12(6-8-13)24-19(28)14-9-18(31-4)23-11-15(14)22/h5-11H,1-4H3,(H,24,28)(H2,25,26,27,29)
InChIKeyCPPHEMOINVBRIS-UHFFFAOYSA-N
MW504.41 g/mol
LogP5.75
Rot. Bonds5

About 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide

5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide (PubChem CID 59402616) has the molecular formula C21H22BrN5O3S and a molecular weight of 504.41 g/mol. Its IUPAC name is 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide
PubChem CID59402616
Molecular FormulaC21H22BrN5O3S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC Name5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide
SMILESCSc1cc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c(Br)cn1
InChIInChI=1S/C21H22BrN5O3S/c1-21(2,3)16-10-17(27-30-16)26-20(29)25-13-7-5-12(6-8-13)24-19(28)14-9-18(31-4)23-11-15(14)22/h5-11H,1-4H3,(H,24,28)(H2,25,26,27,29)
InChIKeyCPPHEMOINVBRIS-UHFFFAOYSA-N
XLogP5.75
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
CID 59381141
5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 143053500
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-phenylbenzamide
CID 46883422
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-pyridin-4-ylbenzamide
CID 46883461
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-dichlorobenzamide
CID 59381180
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-ethylbenzamide
CID 11441130
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
CID 59380965
tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide?
The IUPAC name of 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide (CID 59402616) is 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide is CSc1cc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c(Br)cn1.
What is the InChIKey of 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide?
The InChIKey is CPPHEMOINVBRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3S/c1-21(2,3)16-10-17(27-30-16)26-20(29)25-13-7-5-12(6-8-13)24-19(28)14-9-18(31-4)23-11-15(14)22/h5-11H,1-4H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide?
5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide has a molecular weight of 504.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-methylsulfanylpyridine-4-carboxamide is sourced from PubChem (CID 59402616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).