N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride

C27H26ClF2N3O2S — CID 44935950

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccccc2)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C27H25F2N3O2S.ClH/c28-22-17-23(29)25-24(18-22)35-27(30-25)32(12-4-11-31-13-15-34-16-14-31)26(33)21-9-7-20(8-10-21)19-5-2-1-3-6-19;/h1-3,5-10,17-18H,4,11-16H2;1H
InChIKeyHFUBRPRSHWOSMG-UHFFFAOYSA-N
MW530.04 g/mol
LogP6.03
Rot. Bonds7

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride (PubChem CID 44935950) has the molecular formula C27H26ClF2N3O2S and a molecular weight of 530.04 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
PubChem CID44935950
Molecular FormulaC27H26ClF2N3O2S
Molecular Weight530.04 g/mol
Exact Mass529.14
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccccc2)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C27H25F2N3O2S.ClH/c28-22-17-23(29)25-24(18-22)35-27(30-25)32(12-4-11-31-13-15-34-16-14-31)26(33)21-9-7-20(8-10-21)19-5-2-1-3-6-19;/h1-3,5-10,17-18H,4,11-16H2;1H
InChIKeyHFUBRPRSHWOSMG-UHFFFAOYSA-N
XLogP6.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43999250
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44934172
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide
CID 43999271
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999255
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934863
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 18581832
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999266
2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071851
4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999283

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride (CID 44935950) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride is Cl.O=C(c1ccc(-c2ccccc2)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
The InChIKey is HFUBRPRSHWOSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2S.ClH/c28-22-17-23(29)25-24(18-22)35-27(30-25)32(12-4-11-31-13-15-34-16-14-31)26(33)21-9-7-20(8-10-21)19-5-2-1-3-6-19;/h1-3,5-10,17-18H,4,11-16H2;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride has a molecular weight of 530.04 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride is sourced from PubChem (CID 44935950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).