tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C23H27ClN4O4 — CID 121331382

IUPACtert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cccnc1-c1cc(Cl)cc2nc(N3CCN(C(=O)OC(C)(C)C)CC3C)oc12
InChIInChI=1S/C23H27ClN4O4/c1-14-13-27(22(29)32-23(2,3)4)9-10-28(14)21-26-17-12-15(24)11-16(20(17)31-21)19-18(30-5)7-6-8-25-19/h6-8,11-12,14H,9-10,13H2,1-5H3
InChIKeySBPHPHAWGZEAEC-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331382) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121331382
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Nametert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cccnc1-c1cc(Cl)cc2nc(N3CCN(C(=O)OC(C)(C)C)CC3C)oc12
InChIInChI=1S/C23H27ClN4O4/c1-14-13-27(22(29)32-23(2,3)4)9-10-28(14)21-26-17-12-15(24)11-16(20(17)31-21)19-18(30-5)7-6-8-25-19/h6-8,11-12,14H,9-10,13H2,1-5H3
InChIKeySBPHPHAWGZEAEC-UHFFFAOYSA-N
XLogP5.00
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-chloro-7-(1,2-thiazol-3-yl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331299
tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331154
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331196
tert-butyl (3S)-4-(5-chloro-7-cyclopropyl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331134
tert-butyl (3S)-4-[5-chloro-7-(1,3-thiazol-2-yloxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331168
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331276
tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331494
tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331266
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331490
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121375984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121331382) is tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is COc1cccnc1-c1cc(Cl)cc2nc(N3CCN(C(=O)OC(C)(C)C)CC3C)oc12.
What is the InChIKey of tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is SBPHPHAWGZEAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-14-13-27(22(29)32-23(2,3)4)9-10-28(14)21-26-17-12-15(24)11-16(20(17)31-21)19-18(30-5)7-6-8-25-19/h6-8,11-12,14H,9-10,13H2,1-5H3.
What are the key properties of tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).