3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide

C25H25N5O3 — CID 171348432

IUPAC3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide
SMILESCOc1cc(Nc2nc3cccc(-c4cccc(C(N)=O)c4)c3o2)ccc1N1CCNCC1
InChIInChI=1S/C25H25N5O3/c1-32-22-15-18(8-9-21(22)30-12-10-27-11-13-30)28-25-29-20-7-3-6-19(23(20)33-25)16-4-2-5-17(14-16)24(26)31/h2-9,14-15,27H,10-13H2,1H3,(H2,26,31)(H,28,29)
InChIKeyCIDBZYFDDUYYLH-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.76
Rot. Bonds6

About 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide

3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide (PubChem CID 171348432) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide.

Molecular Properties

Compound Name3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide
PubChem CID171348432
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide
SMILESCOc1cc(Nc2nc3cccc(-c4cccc(C(N)=O)c4)c3o2)ccc1N1CCNCC1
InChIInChI=1S/C25H25N5O3/c1-32-22-15-18(8-9-21(22)30-12-10-27-11-13-30)28-25-29-20-7-3-6-19(23(20)33-25)16-4-2-5-17(14-16)24(26)31/h2-9,14-15,27H,10-13H2,1H3,(H2,26,31)(H,28,29)
InChIKeyCIDBZYFDDUYYLH-UHFFFAOYSA-N
XLogP3.76
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]benzamide
CID 24801814
4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]benzamide
CID 24800777
7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CID 24800772
7-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 24801484
7-(3-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CID 24801815
4-[2-(3-methoxy-4-methylanilino)-1,3-benzoxazol-7-yl]-N-methylbenzenesulfonamide
CID 59144224
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine
CID 59144297
N-[3-[2-(3-methoxy-4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465817
[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CID 24800947
2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 59144219
7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
CID 24801650

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide?
The IUPAC name of 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide (CID 171348432) is 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide.
What is the SMILES notation for 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide?
The canonical SMILES for 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide is COc1cc(Nc2nc3cccc(-c4cccc(C(N)=O)c4)c3o2)ccc1N1CCNCC1.
What is the InChIKey of 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide?
The InChIKey is CIDBZYFDDUYYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-32-22-15-18(8-9-21(22)30-12-10-27-11-13-30)28-25-29-20-7-3-6-19(23(20)33-25)16-4-2-5-17(14-16)24(26)31/h2-9,14-15,27H,10-13H2,1H3,(H2,26,31)(H,28,29).
What are the key properties of 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide?
3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide has a molecular weight of 443.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxy-4-piperazin-1-ylanilino)-1,3-benzoxazol-7-yl]benzamide is sourced from PubChem (CID 171348432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).