3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

C27H29F4N5O4S2 — CID 122193869

IUPAC3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCC(C)[C@](C)(NCc1ccc2ncsc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C27H29F4N5O4S2/c1-15(2)27(3,33-11-16-5-6-19-22(9-16)41-14-32-19)23-12-36(35-34-23)20(7-8-42(4,38)39)21(37)13-40-26-24(30)17(28)10-18(29)25(26)31/h5-6,9-10,12,14-15,20,33H,7-8,11,13H2,1-4H3/t20?,27-/m0/s1
InChIKeyLCNNMCFKBKHPHV-OHMHCFLMSA-N
MW627.69 g/mol
LogP4.73
Rot. Bonds13

About 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 122193869) has the molecular formula C27H29F4N5O4S2 and a molecular weight of 627.69 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID122193869
Molecular FormulaC27H29F4N5O4S2
Molecular Weight627.69 g/mol
Exact Mass627.16
IUPAC Name3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCC(C)[C@](C)(NCc1ccc2ncsc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C27H29F4N5O4S2/c1-15(2)27(3,33-11-16-5-6-19-22(9-16)41-14-32-19)23-12-36(35-34-23)20(7-8-42(4,38)39)21(37)13-40-26-24(30)17(28)10-18(29)25(26)31/h5-6,9-10,12,14-15,20,33H,7-8,11,13H2,1-4H3/t20?,27-/m0/s1
InChIKeyLCNNMCFKBKHPHV-OHMHCFLMSA-N
XLogP4.73
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The IUPAC name of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 122193869) is 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.
What is the SMILES notation for 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The canonical SMILES for 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is CC(C)[C@](C)(NCc1ccc2ncsc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1.
What is the InChIKey of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The InChIKey is LCNNMCFKBKHPHV-OHMHCFLMSA-N. The full InChI is InChI=1S/C27H29F4N5O4S2/c1-15(2)27(3,33-11-16-5-6-19-22(9-16)41-14-32-19)23-12-36(35-34-23)20(7-8-42(4,38)39)21(37)13-40-26-24(30)17(28)10-18(29)25(26)31/h5-6,9-10,12,14-15,20,33H,7-8,11,13H2,1-4H3/t20?,27-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 627.69 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 122193869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).