1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide

C27H28N4O3 — CID 46101220

IUPAC1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)c1cc(C)n(C(C)(C)C)n1
InChIInChI=1S/C27H28N4O3/c1-16-14-22(29-31(16)27(2,3)4)26(32)28-21-15-18(11-13-23(21)33-5)25-20-12-10-17-8-6-7-9-19(17)24(20)30-34-25/h6-9,11,13-15H,10,12H2,1-5H3,(H,28,32)
InChIKeyNNTYXNPUFXVHND-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.63
Rot. Bonds4

About 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 46101220) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
PubChem CID46101220
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)c1cc(C)n(C(C)(C)C)n1
InChIInChI=1S/C27H28N4O3/c1-16-14-22(29-31(16)27(2,3)4)26(32)28-21-15-18(11-13-23(21)33-5)25-20-12-10-17-8-6-7-9-19(17)24(20)30-34-25/h6-9,11,13-15H,10,12H2,1-5H3,(H,28,32)
InChIKeyNNTYXNPUFXVHND-UHFFFAOYSA-N
XLogP5.63
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide
CID 92769867
N'-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2809427
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,2,2-trimethylpropanamide
CID 46101067
N-(5-chloro-2-methoxyphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1070119
1-tert-butyl-N-[4-[6-(3-methoxyphenyl)-2-pyridinyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 46090692
N-[5-(5,6-dihydro-4H-cyclopenta[c][1,2]oxazol-3-yl)-2-methoxyphenyl]-3-(trifluoromethoxy)benzamide
CID 46101142
1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole
CID 24800556
3-(2-chlorophenyl)-N-[2-methoxy-5-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122323568
methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate
CID 136854413
N-(2-methoxy-5-methylphenyl)-5-methyl-1-propan-2-ylpyrazole-3-carboxamide
CID 110681625
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide
CID 92768718

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide (CID 46101220) is 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide is COc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)c1cc(C)n(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NNTYXNPUFXVHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16-14-22(29-31(16)27(2,3)4)26(32)28-21-15-18(11-13-23(21)33-5)25-20-12-10-17-8-6-7-9-19(17)24(20)30-34-25/h6-9,11,13-15H,10,12H2,1-5H3,(H,28,32).
What are the key properties of 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46101220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).