tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate

C35H41F2N5O4 — CID 67456892

IUPACtert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)c3o2)cc1C
InChIInChI=1S/C35H41F2N5O4/c1-7-41(8-2)32(43)25-13-12-24(18-22(25)3)38-33-39-30-11-9-10-26(31(30)45-33)23-19-28(36)27(29(37)20-23)21-40-14-16-42(17-15-40)34(44)46-35(4,5)6/h9-13,18-20H,7-8,14-17,21H2,1-6H3,(H,38,39)
InChIKeySNWNQAFHKRXANN-UHFFFAOYSA-N
MW633.74 g/mol
LogP7.36
Rot. Bonds8

About tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 67456892) has the molecular formula C35H41F2N5O4 and a molecular weight of 633.74 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate
PubChem CID67456892
Molecular FormulaC35H41F2N5O4
Molecular Weight633.74 g/mol
Exact Mass633.31
IUPAC Nametert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)c3o2)cc1C
InChIInChI=1S/C35H41F2N5O4/c1-7-41(8-2)32(43)25-13-12-24(18-22(25)3)38-33-39-30-11-9-10-26(31(30)45-33)23-19-28(36)27(29(37)20-23)21-40-14-16-42(17-15-40)34(44)46-35(4,5)6/h9-13,18-20H,7-8,14-17,21H2,1-6H3,(H,38,39)
InChIKeySNWNQAFHKRXANN-UHFFFAOYSA-N
XLogP7.36
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
CID 46865430
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
[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 34197048
2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 135157985
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
tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate (CID 67456892) is tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate is CCN(CC)C(=O)c1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)c3o2)cc1C.
What is the InChIKey of tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SNWNQAFHKRXANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O4/c1-7-41(8-2)32(43)25-13-12-24(18-22(25)3)38-33-39-30-11-9-10-26(31(30)45-33)23-19-28(36)27(29(37)20-23)21-40-14-16-42(17-15-40)34(44)46-35(4,5)6/h9-13,18-20H,7-8,14-17,21H2,1-6H3,(H,38,39).
What are the key properties of tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 633.74 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67456892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).