N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H33F3IN5OS — CID 109378697

IUPACN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H32F3N5OS.HI/c1-15(18(19,20)21)24-4-6-25(7-5-24)16(22-2)23-13-17(3-12-28-14-17)26-8-10-27-11-9-26;/h15H,3-14H2,1-2H3,(H,22,23);1H
InChIKeyMMTSTEDETCPANZ-UHFFFAOYSA-N
MW551.46 g/mol
LogP1.96
Rot. Bonds4

About N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378697) has the molecular formula C18H33F3IN5OS and a molecular weight of 551.46 g/mol. Its IUPAC name is N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378697
Molecular FormulaC18H33F3IN5OS
Molecular Weight551.46 g/mol
Exact Mass551.14
IUPAC NameN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H32F3N5OS.HI/c1-15(18(19,20)21)24-4-6-25(7-5-24)16(22-2)23-13-17(3-12-28-14-17)26-8-10-27-11-9-26;/h15H,3-14H2,1-2H3,(H,22,23);1H
InChIKeyMMTSTEDETCPANZ-UHFFFAOYSA-N
XLogP1.96
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 51.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378697) is N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MMTSTEDETCPANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5OS.HI/c1-15(18(19,20)21)24-4-6-25(7-5-24)16(22-2)23-13-17(3-12-28-14-17)26-8-10-27-11-9-26;/h15H,3-14H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 551.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).