2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide

C23H27ClN8S — CID 123345897

IUPAC2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(C(/C(C)=N/[H])c2cc(CNCCN)ccn2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN8S/c1-14(27)20(18-11-16(6-8-30-18)12-29-9-7-25)23-32-19(21(33-23)22(28)31-13-26)10-15-2-4-17(24)5-3-15/h2-6,8,11,13,20,27,29H,7,9-10,12,25H2,1H3,(H3,26,28,31)/b27-14+
InChIKeyDWPDQMLSANQONX-MZJWZYIUSA-N
MW483.05 g/mol
LogP3.31
Rot. Bonds11

About 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide

2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide (PubChem CID 123345897) has the molecular formula C23H27ClN8S and a molecular weight of 483.05 g/mol. Its IUPAC name is 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide
PubChem CID123345897
Molecular FormulaC23H27ClN8S
Molecular Weight483.05 g/mol
Exact Mass482.18
IUPAC Name2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(C(/C(C)=N/[H])c2cc(CNCCN)ccn2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN8S/c1-14(27)20(18-11-16(6-8-30-18)12-29-9-7-25)23-32-19(21(33-23)22(28)31-13-26)10-15-2-4-17(24)5-3-15/h2-6,8,11,13,20,27,29H,7,9-10,12,25H2,1H3,(H3,26,28,31)/b27-14+
InChIKeyDWPDQMLSANQONX-MZJWZYIUSA-N
XLogP3.31
TPSA149.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.05
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide (CID 123345897) is 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide is [H]/N=C/N=C(\N)c1sc(C(/C(C)=N/[H])c2cc(CNCCN)ccn2)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide?
The InChIKey is DWPDQMLSANQONX-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H27ClN8S/c1-14(27)20(18-11-16(6-8-30-18)12-29-9-7-25)23-32-19(21(33-23)22(28)31-13-26)10-15-2-4-17(24)5-3-15/h2-6,8,11,13,20,27,29H,7,9-10,12,25H2,1H3,(H3,26,28,31)/b27-14+.
What are the key properties of 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide?
2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide has a molecular weight of 483.05 g/mol, XLogP of 3.31, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-aminoethylamino)methyl]-2-pyridinyl]-2-iminopropyl]-4-[(4-chlorophenyl)methyl]-N'-methanimidoyl-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 123345897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).