N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

C25H31N5O3S — CID 135996753

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCC(C)CC(NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H31N5O3S/c1-17(2)16-21(25-28-19-11-6-7-12-20(19)29-25)27-23(31)14-4-3-9-15-26-24-18-10-5-8-13-22(18)34(32,33)30-24/h5-8,10-13,17,21H,3-4,9,14-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyMUBMNZDECNBKTA-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.07
Rot. Bonds10

About N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 135996753) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID135996753
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCC(C)CC(NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H31N5O3S/c1-17(2)16-21(25-28-19-11-6-7-12-20(19)29-25)27-23(31)14-4-3-9-15-26-24-18-10-5-8-13-22(18)34(32,33)30-24/h5-8,10-13,17,21H,3-4,9,14-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyMUBMNZDECNBKTA-UHFFFAOYSA-N
XLogP4.07
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate
CID 135960853
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(ethylamino)ethyl]hexanamide
CID 137032650
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)hexanamide
CID 135857702
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide
CID 91639707
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 135996753) is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is CC(C)CC(NC(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is MUBMNZDECNBKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-17(2)16-21(25-28-19-11-6-7-12-20(19)29-25)27-23(31)14-4-3-9-15-26-24-18-10-5-8-13-22(18)34(32,33)30-24/h5-8,10-13,17,21H,3-4,9,14-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 481.62 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 135996753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).