N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide

C21H21Cl2N3OS — CID 67185383

IUPACN-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide
SMILESNC(c1nc2ccccc2s1)C1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H21Cl2N3OS/c22-13-7-10-16(23)15(11-13)20(27)25-14-8-5-12(6-9-14)19(24)21-26-17-3-1-2-4-18(17)28-21/h1-4,7,10-12,14,19H,5-6,8-9,24H2,(H,25,27)
InChIKeyXBIDLKQNPSPCBN-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.59
Rot. Bonds4

About N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide

N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide (PubChem CID 67185383) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide
PubChem CID67185383
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC NameN-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide
SMILESNC(c1nc2ccccc2s1)C1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H21Cl2N3OS/c22-13-7-10-16(23)15(11-13)20(27)25-14-8-5-12(6-9-14)19(24)21-26-17-3-1-2-4-18(17)28-21/h1-4,7,10-12,14,19H,5-6,8-9,24H2,(H,25,27)
InChIKeyXBIDLKQNPSPCBN-UHFFFAOYSA-N
XLogP5.59
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine
CID 79528629
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
2,5-dichloro-N-[1-(2-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108554581
N-(4-aminocyclohexyl)-4-chloro-2-fluorobenzamide
CID 62313125
2-amino-N-(1,3-benzothiazol-2-yl)-5-chlorobenzamide
CID 29284368
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
2-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910317
2,5-dichloro-N-[4-[[(6-methoxy-2-pyridinyl)amino]methyl]cyclohexyl]benzamide
CID 68544319
N-[1-(benzenesulfonyl)piperidin-4-yl]-2,5-dichlorobenzamide
CID 108561561
2,5-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689600

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide (CID 67185383) is N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide is NC(c1nc2ccccc2s1)C1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide?
The InChIKey is XBIDLKQNPSPCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS/c22-13-7-10-16(23)15(11-13)20(27)25-14-8-5-12(6-9-14)19(24)21-26-17-3-1-2-4-18(17)28-21/h1-4,7,10-12,14,19H,5-6,8-9,24H2,(H,25,27).
What are the key properties of N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide?
N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide has a molecular weight of 434.39 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide is sourced from PubChem (CID 67185383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).