tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate

C22H23F2N3O3S — CID 140850649

IUPACtert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc2sncc2c1
InChIInChI=1S/C22H23F2N3O3S/c1-22(2,3)30-21(29)26-18(9-13-7-15(23)11-16(24)8-13)20(28)27(4)17-5-6-19-14(10-17)12-25-31-19/h5-8,10-12,18H,9H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyQVBDXTVLBJGYBX-SFHVURJKSA-N
MW447.51 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 140850649) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID140850649
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Nametert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc2sncc2c1
InChIInChI=1S/C22H23F2N3O3S/c1-22(2,3)30-21(29)26-18(9-13-7-15(23)11-16(24)8-13)20(28)27(4)17-5-6-19-14(10-17)12-25-31-19/h5-8,10-12,18H,9H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyQVBDXTVLBJGYBX-SFHVURJKSA-N
XLogP4.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate (CID 140850649) is tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc2sncc2c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QVBDXTVLBJGYBX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-22(2,3)30-21(29)26-18(9-13-7-15(23)11-16(24)8-13)20(28)27(4)17-5-6-19-14(10-17)12-25-31-19/h5-8,10-12,18H,9H2,1-4H3,(H,26,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 447.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140850649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).