5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H20F3N3O4S — CID 155103564

IUPAC5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C16H20F3N3O4S/c17-13(18)2-1-5-20-10-4-3-9-6-12(23)16(15(19)11(9)7-10)22-8-14(24)21-27(22,25)26/h6,10,13,20,23H,1-5,7-8H2,(H,21,24)/t10-/m1/s1
InChIKeyUBCOSZCQSHGINR-SNVBAGLBSA-N
MW407.41 g/mol
LogP1.20
Rot. Bonds6

About 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103564) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103564
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C16H20F3N3O4S/c17-13(18)2-1-5-20-10-4-3-9-6-12(23)16(15(19)11(9)7-10)22-8-14(24)21-27(22,25)26/h6,10,13,20,23H,1-5,7-8H2,(H,21,24)/t10-/m1/s1
InChIKeyUBCOSZCQSHGINR-SNVBAGLBSA-N
XLogP1.20
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

Abbv-cls-484
CID 155103607
5-[7-(2-Cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103195
5-[7-[2-(Azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103480
5-[7-[2-(2,2-Difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485084
5-[7-(1-Ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485129
5-[1-Fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485130
Tegeprotafib
CID 153379950
5-[2-Fluoro-6-hydroxy-4-[1-(3-methylbutyl)azetidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332046
5-(1-Fluoro-3-hydroxynaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17747271
1,2,5-Thiadiazolidin-3-one, 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-, 1,1-dioxide
CID 24856341
5-(7-Bromo-1-fluoro-3-hydroxynaphthalen-2-YL)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
CID 68431497
5-[(3S)-5-fluoro-7-hydroxy-3-(isopentylamino)tetralin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103093

Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103564) is 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UBCOSZCQSHGINR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c17-13(18)2-1-5-20-10-4-3-9-6-12(23)16(15(19)11(9)7-10)22-8-14(24)21-27(22,25)26/h6,10,13,20,23H,1-5,7-8H2,(H,21,24)/t10-/m1/s1.
What are the key properties of 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 407.41 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-7-(4,4-difluorobutylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).