N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C26H49N5O3S2 — CID 126705962

IUPACN-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCC(C)C(CC)C(CC)C(CC)C(CC)C(CC)CC/C(N)=N\S(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C26H49N5O3S2/c1-9-17(7)20(11-3)22(13-5)23(14-6)21(12-4)19(10-2)15-16-24(27)31-36(33,34)26-30-29-25(35-26)28-18(8)32/h17,19-23H,9-16H2,1-8H3,(H2,27,31)(H,28,29,32)
InChIKeyRCEMOMFOWMURFC-UHFFFAOYSA-N
MW543.84 g/mol
LogP6.50
Rot. Bonds17

About N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 126705962) has the molecular formula C26H49N5O3S2 and a molecular weight of 543.84 g/mol. Its IUPAC name is N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID126705962
Molecular FormulaC26H49N5O3S2
Molecular Weight543.84 g/mol
Exact Mass543.33
IUPAC NameN-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCC(C)C(CC)C(CC)C(CC)C(CC)C(CC)CC/C(N)=N\S(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C26H49N5O3S2/c1-9-17(7)20(11-3)22(13-5)23(14-6)21(12-4)19(10-2)15-16-24(27)31-36(33,34)26-30-29-25(35-26)28-18(8)32/h17,19-23H,9-16H2,1-8H3,(H2,27,31)(H,28,29,32)
InChIKeyRCEMOMFOWMURFC-UHFFFAOYSA-N
XLogP6.50
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.84
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 126705962) is N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CCC(C)C(CC)C(CC)C(CC)C(CC)C(CC)CC/C(N)=N\S(=O)(=O)c1nnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RCEMOMFOWMURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N5O3S2/c1-9-17(7)20(11-3)22(13-5)23(14-6)21(12-4)19(10-2)15-16-24(27)31-36(33,34)26-30-29-25(35-26)28-18(8)32/h17,19-23H,9-16H2,1-8H3,(H2,27,31)(H,28,29,32).
What are the key properties of N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 543.84 g/mol, XLogP of 6.50, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-(1-amino-4,5,6,7,8-pentaethyl-9-methylundecylidene)amino]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 126705962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).