tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate

C24H32N4O3S — CID 138506522

IUPACtert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
SMILESCc1nccc(-c2ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c3ncsc23)n1
InChIInChI=1S/C24H32N4O3S/c1-15(2)12-24(7,28-22(29)31-23(4,5)6)13-30-19-9-8-17(21-20(19)26-14-32-21)18-10-11-25-16(3)27-18/h8-11,14-15H,12-13H2,1-7H3,(H,28,29)
InChIKeyWEJFGHXJVSLOES-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate

tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate (PubChem CID 138506522) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
PubChem CID138506522
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Nametert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
SMILESCc1nccc(-c2ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c3ncsc23)n1
InChIInChI=1S/C24H32N4O3S/c1-15(2)12-24(7,28-22(29)31-23(4,5)6)13-30-19-9-8-17(21-20(19)26-14-32-21)18-10-11-25-16(3)27-18/h8-11,14-15H,12-13H2,1-7H3,(H,28,29)
InChIKeyWEJFGHXJVSLOES-UHFFFAOYSA-N
XLogP5.77
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid
CID 146255308
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284593
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
CID 145286323
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428
tert-butyl N-[(2S)-2,4-dimethyl-1-[(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)oxy]pentan-2-yl]carbamate
CID 140958439
[4-[5-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamic acid
CID 118420181
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate
CID 175153293
2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine
CID 137459495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate (CID 138506522) is tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate is Cc1nccc(-c2ccc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)c3ncsc23)n1.
What is the InChIKey of tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate?
The InChIKey is WEJFGHXJVSLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-15(2)12-24(7,28-22(29)31-23(4,5)6)13-30-19-9-8-17(21-20(19)26-14-32-21)18-10-11-25-16(3)27-18/h8-11,14-15H,12-13H2,1-7H3,(H,28,29).
What are the key properties of tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate?
tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate has a molecular weight of 456.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate is sourced from PubChem (CID 138506522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).