N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine

C24H26BrN5O2 — CID 11562338

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine
SMILESCn1ncc(Br)c1-c1cc(Nc2nc3ccccc3o2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H26BrN5O2/c1-29-23(19(25)16-26-29)18-15-17(27-24-28-20-7-3-4-8-22(20)32-24)9-10-21(18)31-14-13-30-11-5-2-6-12-30/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,27,28)
InChIKeyKWSSPZDNVPANIP-UHFFFAOYSA-N
MW496.41 g/mol
LogP5.60
Rot. Bonds7

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine (PubChem CID 11562338) has the molecular formula C24H26BrN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine
PubChem CID11562338
Molecular FormulaC24H26BrN5O2
Molecular Weight496.41 g/mol
Exact Mass495.13
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine
SMILESCn1ncc(Br)c1-c1cc(Nc2nc3ccccc3o2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H26BrN5O2/c1-29-23(19(25)16-26-29)18-15-17(27-24-28-20-7-3-4-8-22(20)32-24)9-10-21(18)31-14-13-30-11-5-2-6-12-30/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,27,28)
InChIKeyKWSSPZDNVPANIP-UHFFFAOYSA-N
XLogP5.60
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
CID 66927760
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 159161626
3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline
CID 58964260
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide
CID 66927902
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline
CID 157411988
3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline;methane
CID 160753993
1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol
CID 58964272
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine (CID 11562338) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine is Cn1ncc(Br)c1-c1cc(Nc2nc3ccccc3o2)ccc1OCCN1CCCCC1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is KWSSPZDNVPANIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2/c1-29-23(19(25)16-26-29)18-15-17(27-24-28-20-7-3-4-8-22(20)32-24)9-10-21(18)31-14-13-30-11-5-2-6-12-30/h3-4,7-10,15-16H,2,5-6,11-14H2,1H3,(H,27,28).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 496.41 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11562338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).