N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide

C19H28N6OS — CID 111524716

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ncc(C)s1
InChIInChI=1S/C19H28N6OS/c1-14-11-22-17(27-14)13-24-19(20-2)23-12-15-6-5-7-16(10-15)18(26)21-8-9-25(3)4/h5-7,10-11H,8-9,12-13H2,1-4H3,(H,21,26)(H2,20,23,24)
InChIKeyYSBWYWBTMQEYOB-UHFFFAOYSA-N
MW388.54 g/mol
LogP1.61
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111524716) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111524716
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ncc(C)s1
InChIInChI=1S/C19H28N6OS/c1-14-11-22-17(27-14)13-24-19(20-2)23-12-15-6-5-7-16(10-15)18(26)21-8-9-25(3)4/h5-7,10-11H,8-9,12-13H2,1-4H3,(H,21,26)(H2,20,23,24)
InChIKeyYSBWYWBTMQEYOB-UHFFFAOYSA-N
XLogP1.61
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111533080
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110990532
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111708203
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937656
3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111240007
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881
N-[2-(dimethylamino)ethyl]-3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111944106

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111524716) is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ncc(C)s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is YSBWYWBTMQEYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-14-11-22-17(27-14)13-24-19(20-2)23-12-15-6-5-7-16(10-15)18(26)21-8-9-25(3)4/h5-7,10-11H,8-9,12-13H2,1-4H3,(H,21,26)(H2,20,23,24).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 388.54 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111524716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).