[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate

C20H24N4O3S — CID 175153293

IUPAC[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(N)=O)c2)c2scnc12
InChIInChI=1S/C20H24N4O3S/c1-12(2)9-20(3,22)10-26-15-5-4-14(18-17(15)24-11-28-18)13-6-7-23-16(8-13)27-19(21)25/h4-8,11-12H,9-10,22H2,1-3H3,(H2,21,25)/t20-/m0/s1
InChIKeyDAFNCBBOERUYAW-FQEVSTJZSA-N
MW400.50 g/mol
LogP3.96
Rot. Bonds7

About [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate (PubChem CID 175153293) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate
PubChem CID175153293
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(N)=O)c2)c2scnc12
InChIInChI=1S/C20H24N4O3S/c1-12(2)9-20(3,22)10-26-15-5-4-14(18-17(15)24-11-28-18)13-6-7-23-16(8-13)27-19(21)25/h4-8,11-12H,9-10,22H2,1-3H3,(H2,21,25)/t20-/m0/s1
InChIKeyDAFNCBBOERUYAW-FQEVSTJZSA-N
XLogP3.96
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate?
The IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate (CID 175153293) is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate.
What is the SMILES notation for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate?
The canonical SMILES for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(N)=O)c2)c2scnc12.
What is the InChIKey of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate?
The InChIKey is DAFNCBBOERUYAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-12(2)9-20(3,22)10-26-15-5-4-14(18-17(15)24-11-28-18)13-6-7-23-16(8-13)27-19(21)25/h4-8,11-12H,9-10,22H2,1-3H3,(H2,21,25)/t20-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate?
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate has a molecular weight of 400.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl] carbamate is sourced from PubChem (CID 175153293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).