2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C18H33N5S — CID 111319312

IUPAC2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H33N5S/c1-14(2)23-11-8-16(9-12-23)22-18(19-4)20-10-6-5-7-17-21-15(3)13-24-17/h13-14,16H,5-12H2,1-4H3,(H2,19,20,22)
InChIKeyKWKXCXSFLQAISU-UHFFFAOYSA-N
MW351.56 g/mol
LogP2.81
Rot. Bonds7

About 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111319312) has the molecular formula C18H33N5S and a molecular weight of 351.56 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111319312
Molecular FormulaC18H33N5S
Molecular Weight351.56 g/mol
Exact Mass351.25
IUPAC Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H33N5S/c1-14(2)23-11-8-16(9-12-23)22-18(19-4)20-10-6-5-7-17-21-15(3)13-24-17/h13-14,16H,5-12H2,1-4H3,(H2,19,20,22)
InChIKeyKWKXCXSFLQAISU-UHFFFAOYSA-N
XLogP2.81
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 52.81
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

2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 119132259
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019099
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 63238570
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111142053
tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466558
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111830421
1-cyclopropyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119114480
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111263015
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111922022
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318828
1-cyclohexyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119115680
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111319312) is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCCCc1nc(C)cs1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is KWKXCXSFLQAISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5S/c1-14(2)23-11-8-16(9-12-23)22-18(19-4)20-10-6-5-7-17-21-15(3)13-24-17/h13-14,16H,5-12H2,1-4H3,(H2,19,20,22).
What are the key properties of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 351.56 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111319312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).