(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone

C23H26F2N4OS — CID 11612012

IUPAC(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone
SMILESCN[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C1CC1
InChIInChI=1S/C23H26F2N4OS/c1-27-20(15-8-9-15)22(30)29-23(12-5-13-26,16-6-3-2-4-7-16)31-21(28-29)18-14-17(24)10-11-19(18)25/h2-4,6-7,10-11,14-15,20,27H,5,8-9,12-13,26H2,1H3/t20-,23?/m0/s1
InChIKeyWPXXYRPLEAWKKK-AJZOCDQUSA-N
MW444.55 g/mol
LogP3.79
Rot. Bonds8

About (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone

(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone (PubChem CID 11612012) has the molecular formula C23H26F2N4OS and a molecular weight of 444.55 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone
PubChem CID11612012
Molecular FormulaC23H26F2N4OS
Molecular Weight444.55 g/mol
Exact Mass444.18
IUPAC Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone
SMILESCN[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C1CC1
InChIInChI=1S/C23H26F2N4OS/c1-27-20(15-8-9-15)22(30)29-23(12-5-13-26,16-6-3-2-4-7-16)31-21(28-29)18-14-17(24)10-11-19(18)25/h2-4,6-7,10-11,14-15,20,27H,5,8-9,12-13,26H2,1H3/t20-,23?/m0/s1
InChIKeyWPXXYRPLEAWKKK-AJZOCDQUSA-N
XLogP3.79
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone?
The IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone (CID 11612012) is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone.
What is the SMILES notation for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone?
The canonical SMILES for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone is CN[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C1CC1.
What is the InChIKey of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone?
The InChIKey is WPXXYRPLEAWKKK-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H26F2N4OS/c1-27-20(15-8-9-15)22(30)29-23(12-5-13-26,16-6-3-2-4-7-16)31-21(28-29)18-14-17(24)10-11-19(18)25/h2-4,6-7,10-11,14-15,20,27H,5,8-9,12-13,26H2,1H3/t20-,23?/m0/s1.
What are the key properties of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone?
(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone has a molecular weight of 444.55 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-cyclopropyl-2-(methylamino)ethanone is sourced from PubChem (CID 11612012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).