N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide

C23H29F3N4O2S — CID 45111571

IUPACN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ON=C1CCCC1
InChIInChI=1S/C23H29F3N4O2S/c1-5-6-13-30-21(33-20(28-30)22(2,3)4)27-19(31)17-14-15(23(24,25)26)11-12-18(17)32-29-16-9-7-8-10-16/h11-12,14H,5-10,13H2,1-4H3/b27-21-
InChIKeyYTJDAIQCAXLGKR-MEFGMAGPSA-N
MW482.57 g/mol
LogP6.11
Rot. Bonds6

About N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide

N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide (PubChem CID 45111571) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide
PubChem CID45111571
Molecular FormulaC23H29F3N4O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ON=C1CCCC1
InChIInChI=1S/C23H29F3N4O2S/c1-5-6-13-30-21(33-20(28-30)22(2,3)4)27-19(31)17-14-15(23(24,25)26)11-12-18(17)32-29-16-9-7-8-10-16/h11-12,14H,5-10,13H2,1-4H3/b27-21-
InChIKeyYTJDAIQCAXLGKR-MEFGMAGPSA-N
XLogP6.11
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide (CID 45111571) is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide is CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ON=C1CCCC1.
What is the InChIKey of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is YTJDAIQCAXLGKR-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H29F3N4O2S/c1-5-6-13-30-21(33-20(28-30)22(2,3)4)27-19(31)17-14-15(23(24,25)26)11-12-18(17)32-29-16-9-7-8-10-16/h11-12,14H,5-10,13H2,1-4H3/b27-21-.
What are the key properties of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide?
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 482.57 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 45111571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).