N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride

C23H29Cl2N3OS — CID 119476435

IUPACN-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
SMILESCC(Cc1nc2ccccc2s1)(C(=O)NC1CCC(N)CC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C23H27N3OS.2ClH/c1-23(16-7-3-2-4-8-16,22(27)25-18-13-11-17(24)12-14-18)15-21-26-19-9-5-6-10-20(19)28-21;;/h2-10,17-18H,11-15,24H2,1H3,(H,25,27);2*1H
InChIKeyVBGMLKSVSIPTBX-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.03
Rot. Bonds5

About N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride

N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride (PubChem CID 119476435) has the molecular formula C23H29Cl2N3OS and a molecular weight of 466.48 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
PubChem CID119476435
Molecular FormulaC23H29Cl2N3OS
Molecular Weight466.48 g/mol
Exact Mass465.14
IUPAC NameN-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
SMILESCC(Cc1nc2ccccc2s1)(C(=O)NC1CCC(N)CC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C23H27N3OS.2ClH/c1-23(16-7-3-2-4-8-16,22(27)25-18-13-11-17(24)12-14-18)15-21-26-19-9-5-6-10-20(19)28-21;;/h2-10,17-18H,11-15,24H2,1H3,(H,25,27);2*1H
InChIKeyVBGMLKSVSIPTBX-UHFFFAOYSA-N
XLogP5.03
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
CID 119426384
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-(piperidin-3-ylmethyl)propanamide
CID 119461907
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
CID 119478669
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride (CID 119476435) is N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride is CC(Cc1nc2ccccc2s1)(C(=O)NC1CCC(N)CC1)c1ccccc1.Cl.Cl.
What is the InChIKey of N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride?
The InChIKey is VBGMLKSVSIPTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS.2ClH/c1-23(16-7-3-2-4-8-16,22(27)25-18-13-11-17(24)12-14-18)15-21-26-19-9-5-6-10-20(19)28-21;;/h2-10,17-18H,11-15,24H2,1H3,(H,25,27);2*1H.
What are the key properties of N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride?
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride has a molecular weight of 466.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119476435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).