2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C23H35IN4O3S — CID 111872560

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCc1ncc(C/N=C(\NCCCOCC2CCCO2)Nc2ccc(OC(C)C)cc2)s1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-17(2)30-20-9-7-19(8-10-20)27-23(26-15-22-14-25-18(3)31-22)24-11-5-12-28-16-21-6-4-13-29-21;/h7-10,14,17,21H,4-6,11-13,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyLQSURWLEDKVWJB-UHFFFAOYSA-N
MW574.53 g/mol
LogP5.00
Rot. Bonds11

About 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111872560) has the molecular formula C23H35IN4O3S and a molecular weight of 574.53 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111872560
Molecular FormulaC23H35IN4O3S
Molecular Weight574.53 g/mol
Exact Mass574.15
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCc1ncc(C/N=C(\NCCCOCC2CCCO2)Nc2ccc(OC(C)C)cc2)s1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-17(2)30-20-9-7-19(8-10-20)27-23(26-15-22-14-25-18(3)31-22)24-11-5-12-28-16-21-6-4-13-29-21;/h7-10,14,17,21H,4-6,11-13,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyLQSURWLEDKVWJB-UHFFFAOYSA-N
XLogP5.00
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;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-cyclopropyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111872718
1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872501
3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111872476
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine
CID 136922324
N,N-dimethyl-3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanamide
CID 111872553
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
1-[3-(cyclopropylmethoxy)propyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111860263
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869087
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111872491
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 110924701
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111519278
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111872560) is 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is Cc1ncc(C/N=C(\NCCCOCC2CCCO2)Nc2ccc(OC(C)C)cc2)s1.I.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is LQSURWLEDKVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S.HI/c1-17(2)30-20-9-7-19(8-10-20)27-23(26-15-22-14-25-18(3)31-22)24-11-5-12-28-16-21-6-4-13-29-21;/h7-10,14,17,21H,4-6,11-13,15-16H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 574.53 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111872560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).