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

C17H25Cl2N3OS — CID 119478669

IUPACN-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3OS.2ClH/c18-12-8-10-13(11-9-12)19-16(21)6-3-7-17-20-14-4-1-2-5-15(14)22-17;;/h1-2,4-5,12-13H,3,6-11,18H2,(H,19,21);2*1H
InChIKeyBRHIEJUUQUYULQ-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.85
Rot. Bonds5

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

N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride (PubChem CID 119478669) has the molecular formula C17H25Cl2N3OS and a molecular weight of 390.38 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
PubChem CID119478669
Molecular FormulaC17H25Cl2N3OS
Molecular Weight390.38 g/mol
Exact Mass389.11
IUPAC NameN-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3OS.2ClH/c18-12-8-10-13(11-9-12)19-16(21)6-3-7-17-20-14-4-1-2-5-15(14)22-17;;/h1-2,4-5,12-13H,3,6-11,18H2,(H,19,21);2*1H
InChIKeyBRHIEJUUQUYULQ-UHFFFAOYSA-N
XLogP3.85
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 94121453
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 100839288
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
2-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-N-cyclopropylacetamide
CID 18163807
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692173

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride (CID 119478669) is N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride is Cl.Cl.NC1CCC(NC(=O)CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride?
The InChIKey is BRHIEJUUQUYULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.2ClH/c18-12-8-10-13(11-9-12)19-16(21)6-3-7-17-20-14-4-1-2-5-15(14)22-17;;/h1-2,4-5,12-13H,3,6-11,18H2,(H,19,21);2*1H.
What are the key properties of N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride?
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride has a molecular weight of 390.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride is sourced from PubChem (CID 119478669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).