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

C20H27N7O4S2 — CID 23215017

IUPACN-[5-[1-(1-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)COC(C)C#N
InChIInChI=1S/C20H27N7O4S2/c1-6-27(13(3)12-31-14(4)11-21)16-8-9-17(18(10-16)22-15(5)28)23-24-19-25-26-20(32-19)33(29,30)7-2/h8-10,13-14H,6-7,12H2,1-5H3,(H,22,28)/b24-23+
InChIKeyYJOLJTQPRLXROL-WCWDXBQESA-N
MW493.62 g/mol
LogP3.85
Rot. Bonds11

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

N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide (PubChem CID 23215017) has the molecular formula C20H27N7O4S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide
PubChem CID23215017
Molecular FormulaC20H27N7O4S2
Molecular Weight493.62 g/mol
Exact Mass493.16
IUPAC NameN-[5-[1-(1-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)COC(C)C#N
InChIInChI=1S/C20H27N7O4S2/c1-6-27(13(3)12-31-14(4)11-21)16-8-9-17(18(10-16)22-15(5)28)23-24-19-25-26-20(32-19)33(29,30)7-2/h8-10,13-14H,6-7,12H2,1-5H3,(H,22,28)/b24-23+
InChIKeyYJOLJTQPRLXROL-WCWDXBQESA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide (CID 23215017) is N-[5-[1-(1-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-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[1-(1-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)COC(C)C#N.
What is the InChIKey of N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
The InChIKey is YJOLJTQPRLXROL-WCWDXBQESA-N. The full InChI is InChI=1S/C20H27N7O4S2/c1-6-27(13(3)12-31-14(4)11-21)16-8-9-17(18(10-16)22-15(5)28)23-24-19-25-26-20(32-19)33(29,30)7-2/h8-10,13-14H,6-7,12H2,1-5H3,(H,22,28)/b24-23+.
What are the key properties of N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide?
N-[5-[1-(1-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 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 23215017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).