N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide

C20H29N5OS — CID 111670832

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H29N5OS/c1-15-14-27-18(24-15)9-6-11-22-20(21-2)23-12-10-16-7-5-8-17(13-16)19(26)25(3)4/h5,7-8,13-14H,6,9-12H2,1-4H3,(H2,21,22,23)
InChIKeyMRGHWGYCHXNXEC-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.49
Rot. Bonds8

About N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111670832) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111670832
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H29N5OS/c1-15-14-27-18(24-15)9-6-11-22-20(21-2)23-12-10-16-7-5-8-17(13-16)19(26)25(3)4/h5,7-8,13-14H,6,9-12H2,1-4H3,(H2,21,22,23)
InChIKeyMRGHWGYCHXNXEC-UHFFFAOYSA-N
XLogP2.49
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668850
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
3-[2-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669901
3-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668232
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111670460
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111197400
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669742

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide (CID 111670832) is N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCCc1nc(C)cs1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is MRGHWGYCHXNXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-15-14-27-18(24-15)9-6-11-22-20(21-2)23-12-10-16-7-5-8-17(13-16)19(26)25(3)4/h5,7-8,13-14H,6,9-12H2,1-4H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 387.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111670832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).