N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride

C27H28ClN3O3S — CID 44932828

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccccc3Oc3ccccc3)nc12.Cl
InChIInChI=1S/C27H27N3O3S.ClH/c1-20-8-7-13-24-25(20)28-27(34-24)30(15-14-29-16-18-32-19-17-29)26(31)22-11-5-6-12-23(22)33-21-9-3-2-4-10-21;/h2-13H,14-19H2,1H3;1H
InChIKeyPGFCIDQYGKPKAD-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.80
Rot. Bonds7

About N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride (PubChem CID 44932828) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride
PubChem CID44932828
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccccc3Oc3ccccc3)nc12.Cl
InChIInChI=1S/C27H27N3O3S.ClH/c1-20-8-7-13-24-25(20)28-27(34-24)30(15-14-29-16-18-32-19-17-29)26(31)22-11-5-6-12-23(22)33-21-9-3-2-4-10-21;/h2-13H,14-19H2,1H3;1H
InChIKeyPGFCIDQYGKPKAD-UHFFFAOYSA-N
XLogP5.80
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxyacetamide
CID 7622366
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44932961
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxyacetamide;hydrochloride
CID 18581629
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
CID 29137456
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide;hydrochloride
CID 44935755
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide
CID 29070116
4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137466
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide
CID 29138372
4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998513
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900165
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29159580
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride (CID 44932828) is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride is Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccccc3Oc3ccccc3)nc12.Cl.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride?
The InChIKey is PGFCIDQYGKPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S.ClH/c1-20-8-7-13-24-25(20)28-27(34-24)30(15-14-29-16-18-32-19-17-29)26(31)22-11-5-6-12-23(22)33-21-9-3-2-4-10-21;/h2-13H,14-19H2,1H3;1H.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride?
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride has a molecular weight of 510.06 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 44932828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).