(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C21H25FN4O2S — CID 131972134

IUPAC(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCON(C)C(=O)N1N=C(c2cc(C)ccc2F)S[C@@]1(CCCN)c1ccccc1
InChIInChI=1S/C21H25FN4O2S/c1-15-10-11-18(22)17(14-15)19-24-26(20(27)25(2)28-3)21(29-19,12-7-13-23)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13,23H2,1-3H3/t21-/m0/s1
InChIKeyKCLUUOUCRHUUOL-NRFANRHFSA-N
MW416.52 g/mol
LogP4.05
Rot. Bonds6

About (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 131972134) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID131972134
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCON(C)C(=O)N1N=C(c2cc(C)ccc2F)S[C@@]1(CCCN)c1ccccc1
InChIInChI=1S/C21H25FN4O2S/c1-15-10-11-18(22)17(14-15)19-24-26(20(27)25(2)28-3)21(29-19,12-7-13-23)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13,23H2,1-3H3/t21-/m0/s1
InChIKeyKCLUUOUCRHUUOL-NRFANRHFSA-N
XLogP4.05
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 70935138
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
(2S)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-[3-(methylideneamino)propyl]-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 139375874
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate
CID 87391331
2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 91423786
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
CID 87390898
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689
5-(2,5-difluorophenyl)-N-hydroxy-2-(3-hydroxypropyl)-2-phenyl-N-propan-2-yl-1,3,4-thiadiazole-3-carboxamide
CID 87391683
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 131972134) is (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is CON(C)C(=O)N1N=C(c2cc(C)ccc2F)S[C@@]1(CCCN)c1ccccc1.
What is the InChIKey of (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is KCLUUOUCRHUUOL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-15-10-11-18(22)17(14-15)19-24-26(20(27)25(2)28-3)21(29-19,12-7-13-23)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13,23H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 131972134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).