tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C22H26N4O4S — CID 170709645

IUPACtert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2sc(NC(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)nc2c1
InChIInChI=1S/C22H26N4O4S/c1-12-18(13(2)30-25-12)14-6-7-17-16(10-14)23-20(31-17)24-19(27)15-8-9-26(11-15)21(28)29-22(3,4)5/h6-7,10,15H,8-9,11H2,1-5H3,(H,23,24,27)/t15-/m0/s1
InChIKeyFRVRMIRBUWIWLB-HNNXBMFYSA-N
MW442.54 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 170709645) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID170709645
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nametert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2sc(NC(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)nc2c1
InChIInChI=1S/C22H26N4O4S/c1-12-18(13(2)30-25-12)14-6-7-17-16(10-14)23-20(31-17)24-19(27)15-8-9-26(11-15)21(28)29-22(3,4)5/h6-7,10,15H,8-9,11H2,1-5H3,(H,23,24,27)/t15-/m0/s1
InChIKeyFRVRMIRBUWIWLB-HNNXBMFYSA-N
XLogP4.76
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175073776
(3S)-1-cyano-N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 162070305
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 174379920
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
tert-butyl (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 56794868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 170709645) is tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1noc(C)c1-c1ccc2sc(NC(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)nc2c1.
What is the InChIKey of tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FRVRMIRBUWIWLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-12-18(13(2)30-25-12)14-6-7-17-16(10-14)23-20(31-17)24-19(27)15-8-9-26(11-15)21(28)29-22(3,4)5/h6-7,10,15H,8-9,11H2,1-5H3,(H,23,24,27)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170709645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).