2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride

C20H25ClN4O3S2 — CID 69146720

IUPAC2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride
SMILESCl.NS(=O)(=O)NC(Cc1ccc(Oc2nc3ccccc3s2)cc1)C1CCNCC1
InChIInChI=1S/C20H24N4O3S2.ClH/c21-29(25,26)24-18(15-9-11-22-12-10-15)13-14-5-7-16(8-6-14)27-20-23-17-3-1-2-4-19(17)28-20;/h1-8,15,18,22,24H,9-13H2,(H2,21,25,26);1H
InChIKeyLQVKIVMAGCSCTF-UHFFFAOYSA-N
MW469.03 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride

2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride (PubChem CID 69146720) has the molecular formula C20H25ClN4O3S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride
PubChem CID69146720
Molecular FormulaC20H25ClN4O3S2
Molecular Weight469.03 g/mol
Exact Mass468.11
IUPAC Name2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride
SMILESCl.NS(=O)(=O)NC(Cc1ccc(Oc2nc3ccccc3s2)cc1)C1CCNCC1
InChIInChI=1S/C20H24N4O3S2.ClH/c21-29(25,26)24-18(15-9-11-22-12-10-15)13-14-5-7-16(8-6-14)27-20-23-17-3-1-2-4-19(17)28-20;/h1-8,15,18,22,24H,9-13H2,(H2,21,25,26);1H
InChIKeyLQVKIVMAGCSCTF-UHFFFAOYSA-N
XLogP3.21
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
CID 58488140
2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 69154922
2-[4-(1-piperazin-1-ylethoxy)phenoxy]-1,3-benzothiazole
CID 91560748
4-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylbutan-2-amine
CID 154645733
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate
CID 87347723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride (CID 69146720) is 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride is Cl.NS(=O)(=O)NC(Cc1ccc(Oc2nc3ccccc3s2)cc1)C1CCNCC1.
What is the InChIKey of 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride?
The InChIKey is LQVKIVMAGCSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2.ClH/c21-29(25,26)24-18(15-9-11-22-12-10-15)13-14-5-7-16(8-6-14)27-20-23-17-3-1-2-4-19(17)28-20;/h1-8,15,18,22,24H,9-13H2,(H2,21,25,26);1H.
What are the key properties of 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride?
2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride has a molecular weight of 469.03 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-piperidin-4-yl-2-(sulfamoylamino)ethyl]phenoxy]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 69146720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).