1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one

C23H27F2N3OS — CID 11495721

IUPAC1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C23H27F2N3OS/c1-3-16(4-2)22(29)28-23(13-8-14-26,17-9-6-5-7-10-17)30-21(27-28)19-15-18(24)11-12-20(19)25/h5-7,9-12,15-16H,3-4,8,13-14,26H2,1-2H3
InChIKeyKAUARQGZGCPWSI-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.23
Rot. Bonds8

About 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one (PubChem CID 11495721) has the molecular formula C23H27F2N3OS and a molecular weight of 431.55 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one
PubChem CID11495721
Molecular FormulaC23H27F2N3OS
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C23H27F2N3OS/c1-3-16(4-2)22(29)28-23(13-8-14-26,17-9-6-5-7-10-17)30-21(27-28)19-15-18(24)11-12-20(19)25/h5-7,9-12,15-16H,3-4,8,13-14,26H2,1-2H3
InChIKeyKAUARQGZGCPWSI-UHFFFAOYSA-N
XLogP5.23
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydropyrazol-1-yl)ethanone
CID 11848366
(S)-1-(5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydropyrazol-1-yl)ethanone
CID 44435350
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxybutan-1-one
CID 11495436
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
1-[2-(3-Aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one
CID 11502635
[2-(3-Aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
CID 11524538
(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one
CID 11532127
1-[2-(3-Aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
CID 11545567
(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one
CID 11547128
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
CID 11553223
(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(trifluoromethoxy)propan-1-one
CID 11561922
Methyl 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazole-3-carboxylate
CID 11567325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one (CID 11495721) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one?
The InChIKey is KAUARQGZGCPWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3OS/c1-3-16(4-2)22(29)28-23(13-8-14-26,17-9-6-5-7-10-17)30-21(27-28)19-15-18(24)11-12-20(19)25/h5-7,9-12,15-16H,3-4,8,13-14,26H2,1-2H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one?
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one has a molecular weight of 431.55 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 11495721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).