N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide

C20H27N7O4S2 — CID 19044088

IUPACN-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide
SMILESCCN(c1ccc(/N=N/c2nnc(S(=O)(=O)CC)s2)c(NC(C)=O)c1)C(C)(C)OCCC#N
InChIInChI=1S/C20H27N7O4S2/c1-6-27(20(4,5)31-12-8-11-21)15-9-10-16(17(13-15)22-14(3)28)23-24-18-25-26-19(32-18)33(29,30)7-2/h9-10,13H,6-8,12H2,1-5H3,(H,22,28)/b24-23+
InChIKeyLKNTXPIBTYSVDM-WCWDXBQESA-N
MW493.62 g/mol
LogP4.20
Rot. Bonds11

About N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide

N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide (PubChem CID 19044088) has the molecular formula C20H27N7O4S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide
PubChem CID19044088
Molecular FormulaC20H27N7O4S2
Molecular Weight493.62 g/mol
Exact Mass493.16
IUPAC NameN-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide
SMILESCCN(c1ccc(/N=N/c2nnc(S(=O)(=O)CC)s2)c(NC(C)=O)c1)C(C)(C)OCCC#N
InChIInChI=1S/C20H27N7O4S2/c1-6-27(20(4,5)31-12-8-11-21)15-9-10-16(17(13-15)22-14(3)28)23-24-18-25-26-19(32-18)33(29,30)7-2/h9-10,13H,6-8,12H2,1-5H3,(H,22,28)/b24-23+
InChIKeyLKNTXPIBTYSVDM-WCWDXBQESA-N
XLogP4.20
TPSA150.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide (CID 19044088) is N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide is CCN(c1ccc(/N=N/c2nnc(S(=O)(=O)CC)s2)c(NC(C)=O)c1)C(C)(C)OCCC#N.
What is the InChIKey of N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
The InChIKey is LKNTXPIBTYSVDM-WCWDXBQESA-N. The full InChI is InChI=1S/C20H27N7O4S2/c1-6-27(20(4,5)31-12-8-11-21)15-9-10-16(17(13-15)22-14(3)28)23-24-18-25-26-19(32-18)33(29,30)7-2/h9-10,13H,6-8,12H2,1-5H3,(H,22,28)/b24-23+.
What are the key properties of N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide has a molecular weight of 493.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 19044088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).