N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C23H27N5OS2 — CID 16502641

IUPACN-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESC=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nnc1C1CCCCC1
InChIInChI=1S/C23H27N5OS2/c1-3-14-27-21(18-10-6-4-7-11-18)25-26-23(27)31-16-19-15-30-22(24-19)28(17(2)29)20-12-8-5-9-13-20/h3,5,8-9,12-13,15,18H,1,4,6-7,10-11,14,16H2,2H3
InChIKeyYUIHGDSJBMBYJT-UHFFFAOYSA-N
MW453.64 g/mol
LogP5.95
Rot. Bonds8

About N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 16502641) has the molecular formula C23H27N5OS2 and a molecular weight of 453.64 g/mol. Its IUPAC name is N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID16502641
Molecular FormulaC23H27N5OS2
Molecular Weight453.64 g/mol
Exact Mass453.17
IUPAC NameN-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESC=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nnc1C1CCCCC1
InChIInChI=1S/C23H27N5OS2/c1-3-14-27-21(18-10-6-4-7-11-18)25-26-23(27)31-16-19-15-30-22(24-19)28(17(2)29)20-12-8-5-9-13-20/h3,5,8-9,12-13,15,18H,1,4,6-7,10-11,14,16H2,2H3
InChIKeyYUIHGDSJBMBYJT-UHFFFAOYSA-N
XLogP5.95
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.64
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 16502641) is N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nnc1C1CCCCC1.
What is the InChIKey of N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is YUIHGDSJBMBYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS2/c1-3-14-27-21(18-10-6-4-7-11-18)25-26-23(27)31-16-19-15-30-22(24-19)28(17(2)29)20-12-8-5-9-13-20/h3,5,8-9,12-13,15,18H,1,4,6-7,10-11,14,16H2,2H3.
What are the key properties of N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 453.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 16502641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).