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

C20H23ClF2N4OS — CID 44909366

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride
SMILESCl.O=C(C1CCCCC1)N(CCCn1ccnc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H22F2N4OS.ClH/c21-15-11-16(22)18-17(12-15)28-20(24-18)26(9-4-8-25-10-7-23-13-25)19(27)14-5-2-1-3-6-14;/h7,10-14H,1-6,8-9H2;1H
InChIKeyVZIAEFUNTLVBJL-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.20
Rot. Bonds6

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride (PubChem CID 44909366) has the molecular formula C20H23ClF2N4OS and a molecular weight of 440.95 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride
PubChem CID44909366
Molecular FormulaC20H23ClF2N4OS
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride
SMILESCl.O=C(C1CCCCC1)N(CCCn1ccnc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H22F2N4OS.ClH/c21-15-11-16(22)18-17(12-15)28-20(24-18)26(9-4-8-25-10-7-23-13-25)19(27)14-5-2-1-3-6-14;/h7,10-14H,1-6,8-9H2;1H
InChIKeyVZIAEFUNTLVBJL-UHFFFAOYSA-N
XLogP5.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964660
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44909382
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44909410
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 30708667
tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate
CID 164928646
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 16824153
2-(4-chlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 16824150
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
CID 121055289
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44908437
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44908909

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride (CID 44909366) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride is Cl.O=C(C1CCCCC1)N(CCCn1ccnc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride?
The InChIKey is VZIAEFUNTLVBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4OS.ClH/c21-15-11-16(22)18-17(12-15)28-20(24-18)26(9-4-8-25-10-7-23-13-25)19(27)14-5-2-1-3-6-14;/h7,10-14H,1-6,8-9H2;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride has a molecular weight of 440.95 g/mol, XLogP of 5.20, 6 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-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 44909366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).