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

C18H26IN5OS — CID 111385311

IUPACN-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1nc(-c2ccccc2)cs1.I
InChIInChI=1S/C18H25N5OS.HI/c1-18(2,3)23-15(24)10-20-17(19-4)21-11-16-22-14(12-25-16)13-8-6-5-7-9-13;/h5-9,12H,10-11H2,1-4H3,(H,23,24)(H2,19,20,21);1H
InChIKeyWOLBRGLOHQFVHS-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.01
Rot. Bonds5

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

N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111385311) has the molecular formula C18H26IN5OS and a molecular weight of 487.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111385311
Molecular FormulaC18H26IN5OS
Molecular Weight487.41 g/mol
Exact Mass487.09
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1nc(-c2ccccc2)cs1.I
InChIInChI=1S/C18H25N5OS.HI/c1-18(2,3)23-15(24)10-20-17(19-4)21-11-16-22-14(12-25-16)13-8-6-5-7-9-13;/h5-9,12H,10-11H2,1-4H3,(H,23,24)(H2,19,20,21);1H
InChIKeyWOLBRGLOHQFVHS-UHFFFAOYSA-N
XLogP3.01
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
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'}

Analyze N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385639
N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111839563
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111607082
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111869549
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260346
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124330
1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111240924
2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 119116936
2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111552681

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111385311) is N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1nc(-c2ccccc2)cs1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is WOLBRGLOHQFVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.HI/c1-18(2,3)23-15(24)10-20-17(19-4)21-11-16-22-14(12-25-16)13-8-6-5-7-9-13;/h5-9,12H,10-11H2,1-4H3,(H,23,24)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 487.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).