N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide

C23H30N4O2S — CID 123269346

IUPACN'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide
SMILESC=CC(/N=C(\C)N(C)C)c1cc(CN2CCS(=O)(=O)c3ccccc3C2)ccc1N
InChIInChI=1S/C23H30N4O2S/c1-5-22(25-17(2)26(3)4)20-14-18(10-11-21(20)24)15-27-12-13-30(28,29)23-9-7-6-8-19(23)16-27/h5-11,14,22H,1,12-13,15-16,24H2,2-4H3/b25-17+
InChIKeyAODPUFKFBVSJKW-KOEQRZSOSA-N
MW426.59 g/mol
LogP3.27
Rot. Bonds5

About N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide

N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide (PubChem CID 123269346) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide.

Molecular Properties

Compound NameN'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide
PubChem CID123269346
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide
SMILESC=CC(/N=C(\C)N(C)C)c1cc(CN2CCS(=O)(=O)c3ccccc3C2)ccc1N
InChIInChI=1S/C23H30N4O2S/c1-5-22(25-17(2)26(3)4)20-14-18(10-11-21(20)24)15-27-12-13-30(28,29)23-9-7-6-8-19(23)16-27/h5-11,14,22H,1,12-13,15-16,24H2,2-4H3/b25-17+
InChIKeyAODPUFKFBVSJKW-KOEQRZSOSA-N
XLogP3.27
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide?
The IUPAC name of N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide (CID 123269346) is N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide.
What is the SMILES notation for N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide?
The canonical SMILES for N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide is C=CC(/N=C(\C)N(C)C)c1cc(CN2CCS(=O)(=O)c3ccccc3C2)ccc1N.
What is the InChIKey of N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide?
The InChIKey is AODPUFKFBVSJKW-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-5-22(25-17(2)26(3)4)20-14-18(10-11-21(20)24)15-27-12-13-30(28,29)23-9-7-6-8-19(23)16-27/h5-11,14,22H,1,12-13,15-16,24H2,2-4H3/b25-17+.
What are the key properties of N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide?
N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide has a molecular weight of 426.59 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide is sourced from PubChem (CID 123269346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).