N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide

C22H32N6S — CID 111748640

IUPACN'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C22H32N6S/c1-23-22(24-13-11-21-26-25-20-10-6-3-7-14-28(20)21)27-15-12-18(16-27)17-29-19-8-4-2-5-9-19/h2,4-5,8-9,18H,3,6-7,10-17H2,1H3,(H,23,24)
InChIKeyJNLUOIIDDVUMIQ-UHFFFAOYSA-N
MW412.61 g/mol
LogP3.24
Rot. Bonds6

About N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111748640) has the molecular formula C22H32N6S and a molecular weight of 412.61 g/mol. Its IUPAC name is N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111748640
Molecular FormulaC22H32N6S
Molecular Weight412.61 g/mol
Exact Mass412.24
IUPAC NameN'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C22H32N6S/c1-23-22(24-13-11-21-26-25-20-10-6-3-7-14-28(20)21)27-15-12-18(16-27)17-29-19-8-4-2-5-9-19/h2,4-5,8-9,18H,3,6-7,10-17H2,1H3,(H,23,24)
InChIKeyJNLUOIIDDVUMIQ-UHFFFAOYSA-N
XLogP3.24
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 53.24
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'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723899
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994
N'-methyl-3-(2-methylpropyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111734649
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749609
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749144
N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727418
N'-methyl-3-(phenylsulfanylmethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111748814

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide (CID 111748640) is N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide is C/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is JNLUOIIDDVUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6S/c1-23-22(24-13-11-21-26-25-20-10-6-3-7-14-28(20)21)27-15-12-18(16-27)17-29-19-8-4-2-5-9-19/h2,4-5,8-9,18H,3,6-7,10-17H2,1H3,(H,23,24).
What are the key properties of N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 412.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).