tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C23H28N4O4S — CID 175073776

IUPACtert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc2nc(NC(=O)C3CCN(C(=O)OC(C)(C)C)C3)sc2cc1-c1c(C)noc1C
InChIInChI=1S/C23H28N4O4S/c1-12-9-17-18(10-16(12)19-13(2)26-31-14(19)3)32-21(24-17)25-20(28)15-7-8-27(11-15)22(29)30-23(4,5)6/h9-10,15H,7-8,11H2,1-6H3,(H,24,25,28)
InChIKeySZGYWBPOUMVCMQ-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 175073776) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID175073776
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Nametert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc2nc(NC(=O)C3CCN(C(=O)OC(C)(C)C)C3)sc2cc1-c1c(C)noc1C
InChIInChI=1S/C23H28N4O4S/c1-12-9-17-18(10-16(12)19-13(2)26-31-14(19)3)32-21(24-17)25-20(28)15-7-8-27(11-15)22(29)30-23(4,5)6/h9-10,15H,7-8,11H2,1-6H3,(H,24,25,28)
InChIKeySZGYWBPOUMVCMQ-UHFFFAOYSA-N
XLogP5.07
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170709645
(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-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 42146599
tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 174379920
tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate
CID 134486954
tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 56794868
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cc2nc(NC(=O)C3CCN(C(=O)OC(C)(C)C)C3)sc2cc1-c1c(C)noc1C.
What is the InChIKey of tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SZGYWBPOUMVCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-12-9-17-18(10-16(12)19-13(2)26-31-14(19)3)32-21(24-17)25-20(28)15-7-8-27(11-15)22(29)30-23(4,5)6/h9-10,15H,7-8,11H2,1-6H3,(H,24,25,28).
What are the key properties of tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175073776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).