methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate

C22H28N4O3S — CID 145286323

IUPACmethyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
SMILESCN[C@](C)(COc1ccc(-c2ccnc(NC(=O)OC)c2)c2scnc12)CC(C)C
InChIInChI=1S/C22H28N4O3S/c1-14(2)11-22(3,23-4)12-29-17-7-6-16(20-19(17)25-13-30-20)15-8-9-24-18(10-15)26-21(27)28-5/h6-10,13-14,23H,11-12H2,1-5H3,(H,24,26,27)/t22-/m0/s1
InChIKeyZGYFQXDYQTVKGI-QFIPXVFZSA-N
MW428.56 g/mol
LogP4.94
Rot. Bonds8

About methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate (PubChem CID 145286323) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
PubChem CID145286323
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Namemethyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
SMILESCN[C@](C)(COc1ccc(-c2ccnc(NC(=O)OC)c2)c2scnc12)CC(C)C
InChIInChI=1S/C22H28N4O3S/c1-14(2)11-22(3,23-4)12-29-17-7-6-16(20-19(17)25-13-30-20)15-8-9-24-18(10-15)26-21(27)28-5/h6-10,13-14,23H,11-12H2,1-5H3,(H,24,26,27)/t22-/m0/s1
InChIKeyZGYFQXDYQTVKGI-QFIPXVFZSA-N
XLogP4.94
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

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
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate
CID 175153293
tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
CID 138506522
2,4-dimethyl-1-[[7-(2-methyl-4-pyridinyl)-1,3-benzothiazol-4-yl]oxy]pentan-2-amine
CID 137459495
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284593
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 118429813
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate
CID 158710575
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875
methyl N-[4-[6-(2-amino-2,4-dimethylpentoxy)-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 123510763

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate (CID 145286323) is methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate is CN[C@](C)(COc1ccc(-c2ccnc(NC(=O)OC)c2)c2scnc12)CC(C)C.
What is the InChIKey of methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate?
The InChIKey is ZGYFQXDYQTVKGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-14(2)11-22(3,23-4)12-29-17-7-6-16(20-19(17)25-13-30-20)15-8-9-24-18(10-15)26-21(27)28-5/h6-10,13-14,23H,11-12H2,1-5H3,(H,24,26,27)/t22-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate has a molecular weight of 428.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 145286323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).