N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

C23H33FN6S — CID 111808438

IUPACN'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCCc1nc(CN2CCC(C/N=C(\N)N3CCN(c4ccc(F)cc4)CC3)CC2)cs1
InChIInChI=1S/C23H33FN6S/c1-2-22-27-20(17-31-22)16-28-9-7-18(8-10-28)15-26-23(25)30-13-11-29(12-14-30)21-5-3-19(24)4-6-21/h3-6,17-18H,2,7-16H2,1H3,(H2,25,26)
InChIKeyUFZIRJKXVNUMQF-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.19
Rot. Bonds6

About N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 111808438) has the molecular formula C23H33FN6S and a molecular weight of 444.62 g/mol. Its IUPAC name is N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID111808438
Molecular FormulaC23H33FN6S
Molecular Weight444.62 g/mol
Exact Mass444.25
IUPAC NameN'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCCc1nc(CN2CCC(C/N=C(\N)N3CCN(c4ccc(F)cc4)CC3)CC2)cs1
InChIInChI=1S/C23H33FN6S/c1-2-22-27-20(17-31-22)16-28-9-7-18(8-10-28)15-26-23(25)30-13-11-29(12-14-30)21-5-3-19(24)4-6-21/h3-6,17-18H,2,7-16H2,1H3,(H2,25,26)
InChIKeyUFZIRJKXVNUMQF-UHFFFAOYSA-N
XLogP3.19
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111808437
4-(4-fluorophenyl)-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111077564
N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111808353
4-(4-fluorophenyl)-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111803667
2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111808427
4-(4-fluorophenyl)-N'-[(4-methoxycyclohexyl)methyl]piperazine-1-carboximidamide
CID 119148519
N'-[(4-cyanocyclohexyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 120727905
4-(4-fluorophenyl)-N'-(oxan-3-ylmethyl)piperazine-1-carboximidamide
CID 119119749
4-(4-fluorophenyl)-N'-[(2-hydroxycyclopentyl)methyl]piperazine-1-carboximidamide
CID 111802822
4-(4-chlorophenyl)-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111065570
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111084722
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)guanidine
CID 111758516

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (CID 111808438) is N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is CCc1nc(CN2CCC(C/N=C(\N)N3CCN(c4ccc(F)cc4)CC3)CC2)cs1.
What is the InChIKey of N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is UFZIRJKXVNUMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6S/c1-2-22-27-20(17-31-22)16-28-9-7-18(8-10-28)15-26-23(25)30-13-11-29(12-14-30)21-5-3-19(24)4-6-21/h3-6,17-18H,2,7-16H2,1H3,(H2,25,26).
What are the key properties of N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 444.62 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111808438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).