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

C20H27ClN4O4 — CID 121331196

IUPACtert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(C(=O)N(C)C)c2o1
InChIInChI=1S/C20H27ClN4O4/c1-12-11-24(19(27)29-20(2,3)4)7-8-25(12)18-22-15-10-13(21)9-14(16(15)28-18)17(26)23(5)6/h9-10,12H,7-8,11H2,1-6H3/t12-/m0/s1
InChIKeyLNURJWWLGQCYFT-LBPRGKRZSA-N
MW422.91 g/mol
LogP3.63
Rot. Bonds2

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

tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331196) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121331196
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Nametert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(C(=O)N(C)C)c2o1
InChIInChI=1S/C20H27ClN4O4/c1-12-11-24(19(27)29-20(2,3)4)7-8-25(12)18-22-15-10-13(21)9-14(16(15)28-18)17(26)23(5)6/h9-10,12H,7-8,11H2,1-6H3/t12-/m0/s1
InChIKeyLNURJWWLGQCYFT-LBPRGKRZSA-N
XLogP3.63
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
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-(1,3-thiazol-2-yloxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331168
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331490
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 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331382
tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331276
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-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331266
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121331196) is tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(C(=O)N(C)C)c2o1.
What is the InChIKey of tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LNURJWWLGQCYFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-12-11-24(19(27)29-20(2,3)4)7-8-25(12)18-22-15-10-13(21)9-14(16(15)28-18)17(26)23(5)6/h9-10,12H,7-8,11H2,1-6H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).