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

C29H31F4N5O4S2 — CID 122193872

IUPAC3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESC[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1
InChIInChI=1S/C29H31F4N5O4S2/c1-29(18-5-3-4-6-18,35-13-17-7-8-21-24(11-17)43-16-34-21)25-14-38(37-36-25)22(9-10-44(2,40)41)23(39)15-42-28-26(32)19(30)12-20(31)27(28)33/h7-8,11-12,14,16,18,22,35H,3-6,9-10,13,15H2,1-2H3/t22?,29-/m0/s1
InChIKeyRSSMYFQRFUEXTN-JKDDQTOVSA-N
MW653.72 g/mol
LogP5.26
Rot. Bonds13

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

3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 122193872) has the molecular formula C29H31F4N5O4S2 and a molecular weight of 653.72 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID122193872
Molecular FormulaC29H31F4N5O4S2
Molecular Weight653.72 g/mol
Exact Mass653.18
IUPAC Name3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESC[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1
InChIInChI=1S/C29H31F4N5O4S2/c1-29(18-5-3-4-6-18,35-13-17-7-8-21-24(11-17)43-16-34-21)25-14-38(37-36-25)22(9-10-44(2,40)41)23(39)15-42-28-26(32)19(30)12-20(31)27(28)33/h7-8,11-12,14,16,18,22,35H,3-6,9-10,13,15H2,1-2H3/t22?,29-/m0/s1
InChIKeyRSSMYFQRFUEXTN-JKDDQTOVSA-N
XLogP5.26
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The IUPAC name of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 122193872) is 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.
What is the SMILES notation for 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The canonical SMILES for 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is C[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1.
What is the InChIKey of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The InChIKey is RSSMYFQRFUEXTN-JKDDQTOVSA-N. The full InChI is InChI=1S/C29H31F4N5O4S2/c1-29(18-5-3-4-6-18,35-13-17-7-8-21-24(11-17)43-16-34-21)25-14-38(37-36-25)22(9-10-44(2,40)41)23(39)15-42-28-26(32)19(30)12-20(31)27(28)33/h7-8,11-12,14,16,18,22,35H,3-6,9-10,13,15H2,1-2H3/t22?,29-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 653.72 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 122193872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).