N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C24H28F2N4O2S — CID 11496565

IUPACN-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C(C)C
InChIInChI=1S/C24H28F2N4O2S/c1-15(2)21(28-16(3)31)23(32)30-24(12-7-13-27,17-8-5-4-6-9-17)33-22(29-30)19-14-18(25)10-11-20(19)26/h4-6,8-11,14-15,21H,7,12-13,27H2,1-3H3,(H,28,31)/t21-,24?/m0/s1
InChIKeyMWHZLFTZVTZYOZ-XEGCMXMBSA-N
MW474.58 g/mol
LogP3.95
Rot. Bonds8

About N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 11496565) has the molecular formula C24H28F2N4O2S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID11496565
Molecular FormulaC24H28F2N4O2S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C(C)C
InChIInChI=1S/C24H28F2N4O2S/c1-15(2)21(28-16(3)31)23(32)30-24(12-7-13-27,17-8-5-4-6-9-17)33-22(29-30)19-14-18(25)10-11-20(19)26/h4-6,8-11,14-15,21H,7,12-13,27H2,1-3H3,(H,28,31)/t21-,24?/m0/s1
InChIKeyMWHZLFTZVTZYOZ-XEGCMXMBSA-N
XLogP3.95
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 11496565) is N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is MWHZLFTZVTZYOZ-XEGCMXMBSA-N. The full InChI is InChI=1S/C24H28F2N4O2S/c1-15(2)21(28-16(3)31)23(32)30-24(12-7-13-27,17-8-5-4-6-9-17)33-22(29-30)19-14-18(25)10-11-20(19)26/h4-6,8-11,14-15,21H,7,12-13,27H2,1-3H3,(H,28,31)/t21-,24?/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 474.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 11496565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).