3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide

C18H30N4OS — CID 111737033

IUPAC3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCc1nc2c(s1)CCCC2)N1CCC(COC)C1
InChIInChI=1S/C18H30N4OS/c1-19-18(22-11-9-14(12-22)13-23-2)20-10-5-8-17-21-15-6-3-4-7-16(15)24-17/h14H,3-13H2,1-2H3,(H,19,20)
InChIKeyWFIKHNKPPLEOBR-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.50
Rot. Bonds6

About 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide

3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111737033) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111737033
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCc1nc2c(s1)CCCC2)N1CCC(COC)C1
InChIInChI=1S/C18H30N4OS/c1-19-18(22-11-9-14(12-22)13-23-2)20-10-5-8-17-21-15-6-3-4-7-16(15)24-17/h14H,3-13H2,1-2H3,(H,19,20)
InChIKeyWFIKHNKPPLEOBR-UHFFFAOYSA-N
XLogP2.50
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
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'}

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Related Compounds

N',4-dimethyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111211891
N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 109449698
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110976011
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737757
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737756
3-(methoxymethyl)-N'-methyl-N-pentylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737726
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
3-(methoxymethyl)-N'-methyl-N-(4-methylpentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735582
1-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577
3-(methoxymethyl)-N'-methyl-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143503
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111919632
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109435944

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide (CID 111737033) is 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide is C/N=C(\NCCCc1nc2c(s1)CCCC2)N1CCC(COC)C1.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is WFIKHNKPPLEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-19-18(22-11-9-14(12-22)13-23-2)20-10-5-8-17-21-15-6-3-4-7-16(15)24-17/h14H,3-13H2,1-2H3,(H,19,20).
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide?
3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 350.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111737033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).