methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C21H24N6O3S2 — CID 35193108

IUPACmethyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)n1
InChIInChI=1S/C21H24N6O3S2/c1-30-18(29)12-15-13-31-19(22-15)23-17(28)14-32-21-25-24-20(26-10-6-3-7-11-26)27(21)16-8-4-2-5-9-16/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,22,23,28)
InChIKeyIKBPXSWBGJPFGL-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.16
Rot. Bonds8

About methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 35193108) has the molecular formula C21H24N6O3S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID35193108
Molecular FormulaC21H24N6O3S2
Molecular Weight472.60 g/mol
Exact Mass472.14
IUPAC Namemethyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)n1
InChIInChI=1S/C21H24N6O3S2/c1-30-18(29)12-15-13-31-19(22-15)23-17(28)14-32-21-25-24-20(26-10-6-3-7-11-26)27(21)16-8-4-2-5-9-16/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,22,23,28)
InChIKeyIKBPXSWBGJPFGL-UHFFFAOYSA-N
XLogP3.16
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
N-tert-butyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445320
methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 35158334
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
N-[4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 17438955
methyl 2-[2-[(2-benzylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 35163203
ethyl 2-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 8787099
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 55404282
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
methyl 2-[2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 35168095
N-(1-acetylpiperidin-4-yl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55552931
N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24500102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 35193108) is methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)n1.
What is the InChIKey of methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IKBPXSWBGJPFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c1-30-18(29)12-15-13-31-19(22-15)23-17(28)14-32-21-25-24-20(26-10-6-3-7-11-26)27(21)16-8-4-2-5-9-16/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,22,23,28).
What are the key properties of methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 472.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 35193108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).