N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride

C20H22ClN5O3S2 — CID 87944079

IUPACN-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl
InChIInChI=1S/C20H21N5O3S2.ClH/c1-24-12-21-18-15(24)6-8-17-19(18)23-20(29-17)22-14-11-13(5-7-16(14)28-2)30(26,27)25-9-3-4-10-25;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,23);1H
InChIKeyDIOSNPDLWWRSJB-UHFFFAOYSA-N
MW480.02 g/mol
LogP4.14
Rot. Bonds5

About N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride

N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride (PubChem CID 87944079) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
PubChem CID87944079
Molecular FormulaC20H22ClN5O3S2
Molecular Weight480.02 g/mol
Exact Mass479.09
IUPAC NameN-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl
InChIInChI=1S/C20H21N5O3S2.ClH/c1-24-12-21-18-15(24)6-8-17-19(18)23-20(29-17)22-14-11-13(5-7-16(14)28-2)30(26,27)25-9-3-4-10-25;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,23);1H
InChIKeyDIOSNPDLWWRSJB-UHFFFAOYSA-N
XLogP4.14
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The IUPAC name of N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride (CID 87944079) is N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The canonical SMILES for N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride is COc1ccc(S(=O)(=O)N2CCCC2)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl.
What is the InChIKey of N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The InChIKey is DIOSNPDLWWRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2.ClH/c1-24-12-21-18-15(24)6-8-17-19(18)23-20(29-17)22-14-11-13(5-7-16(14)28-2)30(26,27)25-9-3-4-10-25;/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,22,23);1H.
What are the key properties of N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride has a molecular weight of 480.02 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 87944079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).