2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C22H30N4O2S2 — CID 111857284

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H30N4O2S2/c1-23-21(25-17-22(12-13-22)18-8-4-2-5-9-18)24-16-19-10-11-20(29-19)30(27,28)26-14-6-3-7-15-26/h2,4-5,8-11H,3,6-7,12-17H2,1H3,(H2,23,24,25)
InChIKeyNDNHRCNDUDJKRN-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.32
Rot. Bonds7

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111857284) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111857284
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H30N4O2S2/c1-23-21(25-17-22(12-13-22)18-8-4-2-5-9-18)24-16-19-10-11-20(29-19)30(27,28)26-14-6-3-7-15-26/h2,4-5,8-11H,3,6-7,12-17H2,1H3,(H2,23,24,25)
InChIKeyNDNHRCNDUDJKRN-UHFFFAOYSA-N
XLogP3.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109468961
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111606295
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191465
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111228953
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111522545
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111956893
N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111738700
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855628
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111717546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111857284) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is NDNHRCNDUDJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-23-21(25-17-22(12-13-22)18-8-4-2-5-9-18)24-16-19-10-11-20(29-19)30(27,28)26-14-6-3-7-15-26/h2,4-5,8-11H,3,6-7,12-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 446.64 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111857284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).