N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride

C18H29ClN4O3S — CID 137094638

IUPACN-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride
SMILESCC(CC(=O)N(C)CCC(N)C(C)C)/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H28N4O3S.ClH/c1-12(2)15(19)9-10-22(4)17(23)11-13(3)20-18-14-7-5-6-8-16(14)26(24,25)21-18;/h5-8,12-13,15H,9-11,19H2,1-4H3,(H,20,21);1H
InChIKeyQNOKZBCVWUKQQI-UHFFFAOYSA-N
MW416.98 g/mol
LogP1.76
Rot. Bonds7

About N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride

N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride (PubChem CID 137094638) has the molecular formula C18H29ClN4O3S and a molecular weight of 416.98 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride
PubChem CID137094638
Molecular FormulaC18H29ClN4O3S
Molecular Weight416.98 g/mol
Exact Mass416.16
IUPAC NameN-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride
SMILESCC(CC(=O)N(C)CCC(N)C(C)C)/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H28N4O3S.ClH/c1-12(2)15(19)9-10-22(4)17(23)11-13(3)20-18-14-7-5-6-8-16(14)26(24,25)21-18;/h5-8,12-13,15H,9-11,19H2,1-4H3,(H,20,21);1H
InChIKeyQNOKZBCVWUKQQI-UHFFFAOYSA-N
XLogP1.76
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride (CID 137094638) is N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride is CC(CC(=O)N(C)CCC(N)C(C)C)/N=C1\NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride?
The InChIKey is QNOKZBCVWUKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.ClH/c1-12(2)15(19)9-10-22(4)17(23)11-13(3)20-18-14-7-5-6-8-16(14)26(24,25)21-18;/h5-8,12-13,15H,9-11,19H2,1-4H3,(H,20,21);1H.
What are the key properties of N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride?
N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride has a molecular weight of 416.98 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride is sourced from PubChem (CID 137094638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).