1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide

C18H29F3N6OS — CID 111617916

IUPAC1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C18H29F3N6OS/c1-2-23-17(25-11-15-26-14(12-29-15)18(19,20)21)24-7-3-4-8-27-9-5-13(6-10-27)16(22)28/h12-13H,2-11H2,1H3,(H2,22,28)(H2,23,24,25)
InChIKeySKAXHRUIXGPXTC-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.19
Rot. Bonds9

About 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111617916) has the molecular formula C18H29F3N6OS and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111617916
Molecular FormulaC18H29F3N6OS
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C18H29F3N6OS/c1-2-23-17(25-11-15-26-14(12-29-15)18(19,20)21)24-7-3-4-8-27-9-5-13(6-10-27)16(22)28/h12-13H,2-11H2,1H3,(H2,22,28)(H2,23,24,25)
InChIKeySKAXHRUIXGPXTC-UHFFFAOYSA-N
XLogP2.19
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615442
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616364
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111791685
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615322
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-[4-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111257796
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111617803
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617331
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617333
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617010
1-[4-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111243777

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111617916) is 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is SKAXHRUIXGPXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N6OS/c1-2-23-17(25-11-15-26-14(12-29-15)18(19,20)21)24-7-3-4-8-27-9-5-13(6-10-27)16(22)28/h12-13H,2-11H2,1H3,(H2,22,28)(H2,23,24,25).
What are the key properties of 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111617916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).