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

C19H28IN5OS — CID 109422305

IUPACN-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2csc(C)n2)c1.I
InChIInChI=1S/C19H27N5OS.HI/c1-5-7-18(25)23-16-9-6-8-15(10-16)11-21-19(20-3)24(4)12-17-13-26-14(2)22-17;/h6,8-10,13H,5,7,11-12H2,1-4H3,(H,20,21)(H,23,25);1H
InChIKeyGTPJHDWKQXTBDM-UHFFFAOYSA-N
MW501.44 g/mol
LogP4.02
Rot. Bonds7

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

N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 109422305) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID109422305
Molecular FormulaC19H28IN5OS
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC NameN-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2csc(C)n2)c1.I
InChIInChI=1S/C19H27N5OS.HI/c1-5-7-18(25)23-16-9-6-8-15(10-16)11-21-19(20-3)24(4)12-17-13-26-14(2)22-17;/h6,8-10,13H,5,7,11-12H2,1-4H3,(H,20,21)(H,23,25);1H
InChIKeyGTPJHDWKQXTBDM-UHFFFAOYSA-N
XLogP4.02
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 54.02
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

2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109422956
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109421543
2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 109422912
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
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
N-[3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]butanamide
CID 87026123
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-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918
N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109454648
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]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 109422305) is N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;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]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=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]butanamide;hydroiodide?
The InChIKey is GTPJHDWKQXTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-5-7-18(25)23-16-9-6-8-15(10-16)11-21-19(20-3)24(4)12-17-13-26-14(2)22-17;/h6,8-10,13H,5,7,11-12H2,1-4H3,(H,20,21)(H,23,25);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]butanamide;hydroiodide?
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 4.02, 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]butanamide;hydroiodide is sourced from PubChem (CID 109422305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).