1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C20H37N5S — CID 111839599

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C20H37N5S/c1-16-8-13-25(14-9-16)12-6-10-22-19(21-5)23-11-7-18-24-17(15-26-18)20(2,3)4/h15-16H,6-14H2,1-5H3,(H2,21,22,23)
InChIKeyNWSQSQQOVOUAJK-UHFFFAOYSA-N
MW379.62 g/mol
LogP3.27
Rot. Bonds7

About 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111839599) has the molecular formula C20H37N5S and a molecular weight of 379.62 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111839599
Molecular FormulaC20H37N5S
Molecular Weight379.62 g/mol
Exact Mass379.28
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C20H37N5S/c1-16-8-13-25(14-9-16)12-6-10-22-19(21-5)23-11-7-18-24-17(15-26-18)20(2,3)4/h15-16H,6-14H2,1-5H3,(H2,21,22,23)
InChIKeyNWSQSQQOVOUAJK-UHFFFAOYSA-N
XLogP3.27
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839623
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688255
1-(3-butoxypropyl)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111836784
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689635
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689336
1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111545331
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547824
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156291
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111518827
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111839599) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCC(C)CC1)NCCc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is NWSQSQQOVOUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5S/c1-16-8-13-25(14-9-16)12-6-10-22-19(21-5)23-11-7-18-24-17(15-26-18)20(2,3)4/h15-16H,6-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 379.62 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111839599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).