[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid

C26H34N4O5S — CID 146255308

IUPAC[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(N(C)C(=O)O)c2)c2scnc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O5S/c1-16(2)13-26(6,29-23(31)35-25(3,4)5)14-34-19-9-8-18(22-21(19)28-15-36-22)17-10-11-27-20(12-17)30(7)24(32)33/h8-12,15-16H,13-14H2,1-7H3,(H,29,31)(H,32,33)/t26-/m0/s1
InChIKeyDQYHVARYCYRBJR-SANMLTNESA-N
MW514.65 g/mol
LogP6.18
Rot. Bonds8

About [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid

[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid (PubChem CID 146255308) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid
PubChem CID146255308
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Name[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(N(C)C(=O)O)c2)c2scnc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O5S/c1-16(2)13-26(6,29-23(31)35-25(3,4)5)14-34-19-9-8-18(22-21(19)28-15-36-22)17-10-11-27-20(12-17)30(7)24(32)33/h8-12,15-16H,13-14H2,1-7H3,(H,29,31)(H,32,33)/t26-/m0/s1
InChIKeyDQYHVARYCYRBJR-SANMLTNESA-N
XLogP6.18
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
CID 138506522
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
CID 145286323
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284593
[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
[4-[5-[(2R)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325687
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325635
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325673

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid (CID 146255308) is [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid is CC(C)C[C@@](C)(COc1ccc(-c2ccnc(N(C)C(=O)O)c2)c2scnc12)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid?
The InChIKey is DQYHVARYCYRBJR-SANMLTNESA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-16(2)13-26(6,29-23(31)35-25(3,4)5)14-34-19-9-8-18(22-21(19)28-15-36-22)17-10-11-27-20(12-17)30(7)24(32)33/h8-12,15-16H,13-14H2,1-7H3,(H,29,31)(H,32,33)/t26-/m0/s1.
What are the key properties of [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid?
[4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid has a molecular weight of 514.65 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 146255308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).