[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride

C31H41ClN6O5S2 — CID 89414473

IUPAC[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride
SMILESCl.[H]/N=C/C(=O)OC(C)(C)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C31H40N6O5S2.ClH/c1-4-5-22-20-33-29(34-21-22)36-13-10-25(11-14-36)41-30-35-26-7-6-24(18-27(26)43-30)23-8-15-37(16-9-23)44(39,40)17-12-31(2,3)42-28(38)19-32;/h6-8,18-21,25,32H,4-5,9-17H2,1-3H3;1H/b32-19+;
InChIKeyJMFPDUGKJYQKMM-SOBPZFRWSA-N
MW677.29 g/mol
LogP5.29
Rot. Bonds12

About [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride

[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride (PubChem CID 89414473) has the molecular formula C31H41ClN6O5S2 and a molecular weight of 677.29 g/mol. Its IUPAC name is [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride.

Molecular Properties

Compound Name[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride
PubChem CID89414473
Molecular FormulaC31H41ClN6O5S2
Molecular Weight677.29 g/mol
Exact Mass676.23
IUPAC Name[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride
SMILESCl.[H]/N=C/C(=O)OC(C)(C)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C31H40N6O5S2.ClH/c1-4-5-22-20-33-29(34-21-22)36-13-10-25(11-14-36)41-30-35-26-7-6-24(18-27(26)43-30)23-8-15-37(16-9-23)44(39,40)17-12-31(2,3)42-28(38)19-32;/h6-8,18-21,25,32H,4-5,9-17H2,1-3H3;1H/b32-19+;
InChIKeyJMFPDUGKJYQKMM-SOBPZFRWSA-N
XLogP5.29
TPSA138.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.29
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride?
The IUPAC name of [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride (CID 89414473) is [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride.
What is the SMILES notation for [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride?
The canonical SMILES for [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride is Cl.[H]/N=C/C(=O)OC(C)(C)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1.
What is the InChIKey of [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride?
The InChIKey is JMFPDUGKJYQKMM-SOBPZFRWSA-N. The full InChI is InChI=1S/C31H40N6O5S2.ClH/c1-4-5-22-20-33-29(34-21-22)36-13-10-25(11-14-36)41-30-35-26-7-6-24(18-27(26)43-30)23-8-15-37(16-9-23)44(39,40)17-12-31(2,3)42-28(38)19-32;/h6-8,18-21,25,32H,4-5,9-17H2,1-3H3;1H/b32-19+;.
What are the key properties of [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride?
[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride has a molecular weight of 677.29 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride is sourced from PubChem (CID 89414473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).