N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C19H22FN5O3S2 — CID 18562001

IUPACN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C19H22FN5O3S2/c1-19(2,3)22-14(26)10-29-18-24-23-17(30-18)21-16(28)11-8-15(27)25(9-11)13-6-4-12(20)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,22,26)(H,21,23,28)
InChIKeyIESKXFPQKYYINJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.68
Rot. Bonds6

About N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 18562001) has the molecular formula C19H22FN5O3S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID18562001
Molecular FormulaC19H22FN5O3S2
Molecular Weight451.55 g/mol
Exact Mass451.11
IUPAC NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C19H22FN5O3S2/c1-19(2,3)22-14(26)10-29-18-24-23-17(30-18)21-16(28)11-8-15(27)25(9-11)13-6-4-12(20)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,22,26)(H,21,23,28)
InChIKeyIESKXFPQKYYINJ-UHFFFAOYSA-N
XLogP2.68
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 18562001) is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)NC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1.
What is the InChIKey of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IESKXFPQKYYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S2/c1-19(2,3)22-14(26)10-29-18-24-23-17(30-18)21-16(28)11-8-15(27)25(9-11)13-6-4-12(20)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,22,26)(H,21,23,28).
What are the key properties of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 18562001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).