N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

C22H20Cl2N4O3S — CID 44908909

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCl.O=C(C1COc2ccccc2O1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C22H19ClN4O3S.ClH/c23-15-6-7-16-20(12-15)31-22(25-16)27(10-3-9-26-11-8-24-14-26)21(28)19-13-29-17-4-1-2-5-18(17)30-19;/h1-2,4-8,11-12,14,19H,3,9-10,13H2;1H
InChIKeyDHIKMSJQPKOMGP-UHFFFAOYSA-N
MW491.40 g/mol
LogP4.83
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 44908909) has the molecular formula C22H20Cl2N4O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
PubChem CID44908909
Molecular FormulaC22H20Cl2N4O3S
Molecular Weight491.40 g/mol
Exact Mass490.06
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCl.O=C(C1COc2ccccc2O1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C22H19ClN4O3S.ClH/c23-15-6-7-16-20(12-15)31-22(25-16)27(10-3-9-26-11-8-24-14-26)21(28)19-13-29-17-4-1-2-5-18(17)30-19;/h1-2,4-8,11-12,14,19H,3,9-10,13H2;1H
InChIKeyDHIKMSJQPKOMGP-UHFFFAOYSA-N
XLogP4.83
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44909036
(3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41473659
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43959461
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride
CID 44908898
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 16824180
(3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773522
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773463
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 18589863
3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512259
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44925278
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577414
N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909045

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (CID 44908909) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is Cl.O=C(C1COc2ccccc2O1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The InChIKey is DHIKMSJQPKOMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S.ClH/c23-15-6-7-16-20(12-15)31-22(25-16)27(10-3-9-26-11-8-24-14-26)21(28)19-13-29-17-4-1-2-5-18(17)30-19;/h1-2,4-8,11-12,14,19H,3,9-10,13H2;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 491.40 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44908909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).