N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C20H30IN5OS — CID 109421543

IUPACN-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2csc(C)n2)c1.I
InChIInChI=1S/C20H29N5OS.HI/c1-6-14(2)19(26)24-17-9-7-8-16(10-17)11-22-20(21-4)25(5)12-18-13-27-15(3)23-18;/h7-10,13-14H,6,11-12H2,1-5H3,(H,21,22)(H,24,26);1H
InChIKeyRXMHHQASYZMGCT-UHFFFAOYSA-N
MW515.47 g/mol
LogP4.26
Rot. Bonds7

About N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 109421543) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
PubChem CID109421543
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC NameN-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2csc(C)n2)c1.I
InChIInChI=1S/C20H29N5OS.HI/c1-6-14(2)19(26)24-17-9-7-8-16(10-17)11-22-20(21-4)25(5)12-18-13-27-15(3)23-18;/h7-10,13-14H,6,11-12H2,1-5H3,(H,21,22)(H,24,26);1H
InChIKeyRXMHHQASYZMGCT-UHFFFAOYSA-N
XLogP4.26
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109422305
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109422956
2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 109422912
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109422308
1-[4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109425051
N-butan-2-yl-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 109421658
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109385270
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109422097
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109421743

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 109421543) is N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2csc(C)n2)c1.I.
What is the InChIKey of N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The InChIKey is RXMHHQASYZMGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-6-14(2)19(26)24-17-9-7-8-16(10-17)11-22-20(21-4)25(5)12-18-13-27-15(3)23-18;/h7-10,13-14H,6,11-12H2,1-5H3,(H,21,22)(H,24,26);1H.
What are the key properties of N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 109421543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).