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

C21H25ClN4O4S — CID 121331154

IUPACtert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(-c3ncsc3CO)c2o1
InChIInChI=1S/C21H25ClN4O4S/c1-12-9-25(20(28)30-21(2,3)4)5-6-26(12)19-24-15-8-13(22)7-14(18(15)29-19)17-16(10-27)31-11-23-17/h7-8,11-12,27H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyCQVZPJGUMVGCNQ-LBPRGKRZSA-N
MW464.98 g/mol
LogP4.54
Rot. Bonds3

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

tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331154) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121331154
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Nametert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(-c3ncsc3CO)c2o1
InChIInChI=1S/C21H25ClN4O4S/c1-12-9-25(20(28)30-21(2,3)4)5-6-26(12)19-24-15-8-13(22)7-14(18(15)29-19)17-16(10-27)31-11-23-17/h7-8,11-12,27H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyCQVZPJGUMVGCNQ-LBPRGKRZSA-N
XLogP4.54
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331382
tert-butyl 4-[5-chloro-7-(1,2-thiazol-3-yl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331299
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 (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-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-(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 4-(7-bromo-5-chloro-4-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(-c3ncsc3CO)c2o1.
What is the InChIKey of tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is CQVZPJGUMVGCNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-12-9-25(20(28)30-21(2,3)4)5-6-26(12)19-24-15-8-13(22)7-14(18(15)29-19)17-16(10-27)31-11-23-17/h7-8,11-12,27H,5-6,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 464.98 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).