N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide

C17H21ClFN5OS — CID 17132630

IUPACN-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide
SMILES[H]/N=c1\cc(C)sn1/C(=N\CCN1CCOCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5OS/c1-12-10-16(20)24(26-12)17(21-4-5-23-6-8-25-9-7-23)22-13-2-3-15(19)14(18)11-13/h2-3,10-11,20H,4-9H2,1H3,(H,21,22)/b20-16+
InChIKeyPELJTBRTZLSLST-CAPFRKAQSA-N
MW397.91 g/mol
LogP2.78
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide

N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide (PubChem CID 17132630) has the molecular formula C17H21ClFN5OS and a molecular weight of 397.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide
PubChem CID17132630
Molecular FormulaC17H21ClFN5OS
Molecular Weight397.91 g/mol
Exact Mass397.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide
SMILES[H]/N=c1\cc(C)sn1/C(=N\CCN1CCOCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5OS/c1-12-10-16(20)24(26-12)17(21-4-5-23-6-8-25-9-7-23)22-13-2-3-15(19)14(18)11-13/h2-3,10-11,20H,4-9H2,1H3,(H,21,22)/b20-16+
InChIKeyPELJTBRTZLSLST-CAPFRKAQSA-N
XLogP2.78
TPSA65.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016791
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CID 134108665
3-chloro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28568493
3-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016616
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187317
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
(2R)-N-(3-chloro-4-fluorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 95715007
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 17089922
(Z)-3-(2,4-dichloroanilino)-N'-(2-morpholin-4-ylethyl)but-2-enimidamide
CID 143531717
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820002
4-chloro-N-(2-morpholin-4-ylethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide (CID 17132630) is N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide is [H]/N=c1\cc(C)sn1/C(=N\CCN1CCOCC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide?
The InChIKey is PELJTBRTZLSLST-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H21ClFN5OS/c1-12-10-16(20)24(26-12)17(21-4-5-23-6-8-25-9-7-23)22-13-2-3-15(19)14(18)11-13/h2-3,10-11,20H,4-9H2,1H3,(H,21,22)/b20-16+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide?
N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide has a molecular weight of 397.91 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide is sourced from PubChem (CID 17132630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).