N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C24H28N6O2S2 — CID 43051224

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1
InChIInChI=1S/C24H28N6O2S2/c1-17(22-25-19-10-4-5-11-20(19)34-22)28(2)21(31)16-33-24-27-26-23(29-12-6-3-7-13-29)30(24)15-18-9-8-14-32-18/h4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1-2H3
InChIKeyDECNKGPAZAVRMB-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.83
Rot. Bonds8

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 43051224) has the molecular formula C24H28N6O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID43051224
Molecular FormulaC24H28N6O2S2
Molecular Weight496.66 g/mol
Exact Mass496.17
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1
InChIInChI=1S/C24H28N6O2S2/c1-17(22-25-19-10-4-5-11-20(19)34-22)28(2)21(31)16-33-24-27-26-23(29-12-6-3-7-13-29)30(24)15-18-9-8-14-32-18/h4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1-2H3
InChIKeyDECNKGPAZAVRMB-UHFFFAOYSA-N
XLogP4.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55727680
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55506453
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41236914
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17435827
N-cyclohexyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 16586907
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 134026162
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134038593
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41081245
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 24674349
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8515212

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 43051224) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CC(c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is DECNKGPAZAVRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S2/c1-17(22-25-19-10-4-5-11-20(19)34-22)28(2)21(31)16-33-24-27-26-23(29-12-6-3-7-13-29)30(24)15-18-9-8-14-32-18/h4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 496.66 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 43051224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).