ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate

C18H23N5O3S — CID 27902875

IUPACethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C18H23N5O3S/c1-2-26-18(25)22-10-8-14(9-11-22)20-16(24)12-27-17-21-19-13-23(17)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,20,24)
InChIKeyVKIIVLWRCFRKHI-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.10
Rot. Bonds6

About ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 27902875) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
PubChem CID27902875
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Nameethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C18H23N5O3S/c1-2-26-18(25)22-10-8-14(9-11-22)20-16(24)12-27-17-21-19-13-23(17)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,20,24)
InChIKeyVKIIVLWRCFRKHI-UHFFFAOYSA-N
XLogP2.10
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 43004410
ethyl 4-[[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111066036
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24663652
ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
CID 6616633
cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675054
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787455
ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 9345062
ethyl 4-[[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 46606199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate (CID 27902875) is ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSc2nncn2-c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is VKIIVLWRCFRKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-2-26-18(25)22-10-8-14(9-11-22)20-16(24)12-27-17-21-19-13-23(17)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,20,24).
What are the key properties of ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 27902875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).