N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

C9H14F2N4O2S — CID 114129301

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)NCCOCC(F)F)s1
InChIInChI=1S/C9H14F2N4O2S/c1-2-12-9-15-14-8(18-9)7(16)13-3-4-17-5-6(10)11/h6H,2-5H2,1H3,(H,12,15)(H,13,16)
InChIKeyLUPQATZSLMDDSA-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.98
Rot. Bonds8

About N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 114129301) has the molecular formula C9H14F2N4O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID114129301
Molecular FormulaC9H14F2N4O2S
Molecular Weight280.30 g/mol
Exact Mass280.08
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)NCCOCC(F)F)s1
InChIInChI=1S/C9H14F2N4O2S/c1-2-12-9-15-14-8(18-9)7(16)13-3-4-17-5-6(10)11/h6H,2-5H2,1H3,(H,12,15)(H,13,16)
InChIKeyLUPQATZSLMDDSA-UHFFFAOYSA-N
XLogP0.98
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethoxyethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxamide
CID 2806114
4-(2-Methoxyethylamino)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68120700
N-ethyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80614877
N-ethyl-5-(ethylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80614961
N-ethyl-5-(methylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80614962
5-(ethylamino)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80614964
5-(ethylamino)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615134
N-methyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615569
N-propyl-5-(propylamino)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615575
5-(ethylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615656
5-(ethylamino)-N-(3,3,3-trifluoropropyl)-1,3,4-thiadiazole-2-carboxamide
CID 80616261
5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617244

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (CID 114129301) is N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is CCNc1nnc(C(=O)NCCOCC(F)F)s1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LUPQATZSLMDDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O2S/c1-2-12-9-15-14-8(18-9)7(16)13-3-4-17-5-6(10)11/h6H,2-5H2,1H3,(H,12,15)(H,13,16).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 280.30 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 114129301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).