(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

C20H21FN6O2S — CID 40794893

IUPAC(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@@H](Sc1nnnn1-c1cccc(F)c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21FN6O2S/c1-14(30-20-23-24-25-27(20)18-4-2-3-15(21)13-18)19(28)22-16-5-7-17(8-6-16)26-9-11-29-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,22,28)/t14-/m1/s1
InChIKeyVFVOQBFMZGEQHD-CQSZACIVSA-N
MW428.49 g/mol
LogP2.76
Rot. Bonds6

About (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 40794893) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID40794893
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@@H](Sc1nnnn1-c1cccc(F)c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21FN6O2S/c1-14(30-20-23-24-25-27(20)18-4-2-3-15(21)13-18)19(28)22-16-5-7-17(8-6-16)26-9-11-29-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,22,28)/t14-/m1/s1
InChIKeyVFVOQBFMZGEQHD-CQSZACIVSA-N
XLogP2.76
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18776191
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 42974601
N-(3,4-difluorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500453
(2R)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792536
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7802002
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001171
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4898224
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 9382876
(2S)-N-cyclopropyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7562963
N-(4-acetylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46827019
(2R)-N-(3-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997445

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (CID 40794893) is (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is C[C@@H](Sc1nnnn1-c1cccc(F)c1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is VFVOQBFMZGEQHD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-14(30-20-23-24-25-27(20)18-4-2-3-15(21)13-18)19(28)22-16-5-7-17(8-6-16)26-9-11-29-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,22,28)/t14-/m1/s1.
What are the key properties of (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 428.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 40794893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).