N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

C17H28IN5OS — CID 109443572

IUPACN-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)N1CC2CCCCC2C1.I
InChIInChI=1S/C17H27N5OS.HI/c1-12-15(24-11-21-12)16(23)19-7-8-20-17(18-2)22-9-13-5-3-4-6-14(13)10-22;/h11,13-14H,3-10H2,1-2H3,(H,18,20)(H,19,23);1H
InChIKeyUXUCRFPVKHUPAT-UHFFFAOYSA-N
MW477.42 g/mol
LogP2.50
Rot. Bonds4

About N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 109443572) has the molecular formula C17H28IN5OS and a molecular weight of 477.42 g/mol. Its IUPAC name is N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID109443572
Molecular FormulaC17H28IN5OS
Molecular Weight477.42 g/mol
Exact Mass477.11
IUPAC NameN-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)N1CC2CCCCC2C1.I
InChIInChI=1S/C17H27N5OS.HI/c1-12-15(24-11-21-12)16(23)19-7-8-20-17(18-2)22-9-13-5-3-4-6-14(13)10-22;/h11,13-14H,3-10H2,1-2H3,(H,18,20)(H,19,23);1H
InChIKeyUXUCRFPVKHUPAT-UHFFFAOYSA-N
XLogP2.50
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 52.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide with MolForge

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Related Compounds

4-methyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111144318
N-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 126987991
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 109442463
N-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111153679
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111248150
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110992084
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109441693
N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111549734
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442890
N-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111211889
4-methyl-N-(2-pyrrolidin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 114793983
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 109443572) is N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1scnc1C)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is UXUCRFPVKHUPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS.HI/c1-12-15(24-11-21-12)16(23)19-7-8-20-17(18-2)22-9-13-5-3-4-6-14(13)10-22;/h11,13-14H,3-10H2,1-2H3,(H,18,20)(H,19,23);1H.
What are the key properties of N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 477.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 109443572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).