N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H35N5O2S — CID 55506068

IUPACN-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1)C1CCCCC1
InChIInChI=1S/C23H35N5O2S/c1-3-27(19-8-5-4-6-9-19)21(29)17-31-23-25-24-22(26-13-11-18(2)12-14-26)28(23)16-20-10-7-15-30-20/h7,10,15,18-19H,3-6,8-9,11-14,16-17H2,1-2H3
InChIKeyXXRAPBCZKWKLBT-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.43
Rot. Bonds8

About N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55506068) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55506068
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC NameN-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1)C1CCCCC1
InChIInChI=1S/C23H35N5O2S/c1-3-27(19-8-5-4-6-9-19)21(29)17-31-23-25-24-22(26-13-11-18(2)12-14-26)28(23)16-20-10-7-15-30-20/h7,10,15,18-19H,3-6,8-9,11-14,16-17H2,1-2H3
InChIKeyXXRAPBCZKWKLBT-UHFFFAOYSA-N
XLogP4.43
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55506068) is N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XXRAPBCZKWKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-3-27(19-8-5-4-6-9-19)21(29)17-31-23-25-24-22(26-13-11-18(2)12-14-26)28(23)16-20-10-7-15-30-20/h7,10,15,18-19H,3-6,8-9,11-14,16-17H2,1-2H3.
What are the key properties of N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 445.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55506068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).