tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate

C28H36N2O5S — CID 122413481

IUPACtert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate
SMILESCC[C@H](COc1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)sc2c1)OC1CCCCO1
InChIInChI=1S/C28H36N2O5S/c1-6-21(34-25-9-7-8-16-32-25)18-33-22-14-15-23-24(17-22)36-26(29-23)19-10-12-20(13-11-19)30(5)27(31)35-28(2,3)4/h10-15,17,21,25H,6-9,16,18H2,1-5H3/t21-,25?/m1/s1
InChIKeyDNOXKHXAMVNACV-JGKWMGOWSA-N
MW512.67 g/mol
LogP7.04
Rot. Bonds8

About tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate

tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate (PubChem CID 122413481) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate
PubChem CID122413481
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Nametert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate
SMILESCC[C@H](COc1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)sc2c1)OC1CCCCO1
InChIInChI=1S/C28H36N2O5S/c1-6-21(34-25-9-7-8-16-32-25)18-33-22-14-15-23-24(17-22)36-26(29-23)19-10-12-20(13-11-19)30(5)27(31)35-28(2,3)4/h10-15,17,21,25H,6-9,16,18H2,1-5H3/t21-,25?/m1/s1
InChIKeyDNOXKHXAMVNACV-JGKWMGOWSA-N
XLogP7.04
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate (CID 122413481) is tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate is CC[C@H](COc1ccc2nc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)sc2c1)OC1CCCCO1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate?
The InChIKey is DNOXKHXAMVNACV-JGKWMGOWSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-6-21(34-25-9-7-8-16-32-25)18-33-22-14-15-23-24(17-22)36-26(29-23)19-10-12-20(13-11-19)30(5)27(31)35-28(2,3)4/h10-15,17,21,25H,6-9,16,18H2,1-5H3/t21-,25?/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate?
tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate has a molecular weight of 512.67 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 122413481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).