N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride

C19H27ClN4O3S — CID 137127058

IUPACN-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1C2CCCC1CC(N)C2.Cl
InChIInChI=1S/C19H26N4O3S.ClH/c1-11(21-18-15-7-2-3-8-16(15)27(25,26)23-18)19(24)22-17-12-5-4-6-13(17)10-14(20)9-12;/h2-3,7-8,11-14,17H,4-6,9-10,20H2,1H3,(H,21,23)(H,22,24);1H
InChIKeyXMZCDRAAOYCLIH-UHFFFAOYSA-N
MW426.97 g/mol
LogP1.56
Rot. Bonds3

About N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride

N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride (PubChem CID 137127058) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
PubChem CID137127058
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC NameN-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1C2CCCC1CC(N)C2.Cl
InChIInChI=1S/C19H26N4O3S.ClH/c1-11(21-18-15-7-2-3-8-16(15)27(25,26)23-18)19(24)22-17-12-5-4-6-13(17)10-14(20)9-12;/h2-3,7-8,11-14,17H,4-6,9-10,20H2,1H3,(H,21,23)(H,22,24);1H
InChIKeyXMZCDRAAOYCLIH-UHFFFAOYSA-N
XLogP1.56
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137127069
N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
CID 137077497
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride
CID 137168841
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 135814070
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-methylpiperidin-4-yl)propanamide
CID 137100230
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide
CID 137168842
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137146556
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 135890817
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135659947

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
The IUPAC name of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride (CID 137127058) is N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
The canonical SMILES for N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1C2CCCC1CC(N)C2.Cl.
What is the InChIKey of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
The InChIKey is XMZCDRAAOYCLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.ClH/c1-11(21-18-15-7-2-3-8-16(15)27(25,26)23-18)19(24)22-17-12-5-4-6-13(17)10-14(20)9-12;/h2-3,7-8,11-14,17H,4-6,9-10,20H2,1H3,(H,21,23)(H,22,24);1H.
What are the key properties of N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride has a molecular weight of 426.97 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride is sourced from PubChem (CID 137127058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).