3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

C17H18FN5O4S — CID 91639201

IUPAC3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCc1nnc(NC(=O)CC[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)s1
InChIInChI=1S/C17H18FN5O4S/c1-27-9-14-21-22-16(28-14)20-13(24)6-5-12-15(25)23(17(26)19-12)8-10-3-2-4-11(18)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,19,26)(H,20,22,24)/t12-/m0/s1
InChIKeyMAVKRPFCYLMKRX-LBPRGKRZSA-N
MW407.43 g/mol
LogP1.66
Rot. Bonds8

About 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 91639201) has the molecular formula C17H18FN5O4S and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID91639201
Molecular FormulaC17H18FN5O4S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC Name3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCc1nnc(NC(=O)CC[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)s1
InChIInChI=1S/C17H18FN5O4S/c1-27-9-14-21-22-16(28-14)20-13(24)6-5-12-15(25)23(17(26)19-12)8-10-3-2-4-11(18)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,19,26)(H,20,22,24)/t12-/m0/s1
InChIKeyMAVKRPFCYLMKRX-LBPRGKRZSA-N
XLogP1.66
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 91639201) is 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide is COCc1nnc(NC(=O)CC[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)s1.
What is the InChIKey of 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is MAVKRPFCYLMKRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FN5O4S/c1-27-9-14-21-22-16(28-14)20-13(24)6-5-12-15(25)23(17(26)19-12)8-10-3-2-4-11(18)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,19,26)(H,20,22,24)/t12-/m0/s1.
What are the key properties of 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 407.43 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 91639201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).