N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide

C21H21FN4O2S — CID 1452399

IUPACN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1
InChIInChI=1S/C21H21FN4O2S/c1-14(2)16-5-9-18(10-6-16)26(21(28)19-13-29-25-24-19)12-20(27)23-11-15-3-7-17(22)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)
InChIKeyDDHTZTLRIHBLBA-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.76
Rot. Bonds7

About N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide

N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide (PubChem CID 1452399) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
PubChem CID1452399
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1
InChIInChI=1S/C21H21FN4O2S/c1-14(2)16-5-9-18(10-6-16)26(21(28)19-13-29-25-24-19)12-20(27)23-11-15-3-7-17(22)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)
InChIKeyDDHTZTLRIHBLBA-UHFFFAOYSA-N
XLogP3.76
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide (CID 1452399) is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide is CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide?
The InChIKey is DDHTZTLRIHBLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-14(2)16-5-9-18(10-6-16)26(21(28)19-13-29-25-24-19)12-20(27)23-11-15-3-7-17(22)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide?
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 1452399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).