(2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C34H50FN3O3S — CID 161081744

IUPAC(2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCN(CCF)CC1)C1CCCCC1
InChIInChI=1S/C34H50FN3O3S/c1-4-28(39)20-27(22-33-36-30-11-10-26(23(2)3)21-32(30)42-33)34(41)37-29(24-8-6-5-7-9-24)12-13-31(40)25-14-17-38(18-15-25)19-16-35/h10-11,21,23-25,27,29H,4-9,12-20,22H2,1-3H3,(H,37,41)/t27-,29+/m0/s1
InChIKeyUFZQZRWHINJAAE-LMSSTIIKSA-N
MW599.86 g/mol
LogP7.04
Rot. Bonds15

About (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 161081744) has the molecular formula C34H50FN3O3S and a molecular weight of 599.86 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
PubChem CID161081744
Molecular FormulaC34H50FN3O3S
Molecular Weight599.86 g/mol
Exact Mass599.36
IUPAC Name(2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCN(CCF)CC1)C1CCCCC1
InChIInChI=1S/C34H50FN3O3S/c1-4-28(39)20-27(22-33-36-30-11-10-26(23(2)3)21-32(30)42-33)34(41)37-29(24-8-6-5-7-9-24)12-13-31(40)25-14-17-38(18-15-25)19-16-35/h10-11,21,23-25,27,29H,4-9,12-20,22H2,1-3H3,(H,37,41)/t27-,29+/m0/s1
InChIKeyUFZQZRWHINJAAE-LMSSTIIKSA-N
XLogP7.04
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 161081744) is (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCN(CCF)CC1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
The InChIKey is UFZQZRWHINJAAE-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H50FN3O3S/c1-4-28(39)20-27(22-33-36-30-11-10-26(23(2)3)21-32(30)42-33)34(41)37-29(24-8-6-5-7-9-24)12-13-31(40)25-14-17-38(18-15-25)19-16-35/h10-11,21,23-25,27,29H,4-9,12-20,22H2,1-3H3,(H,37,41)/t27-,29+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?
(2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 599.86 g/mol, XLogP of 7.04, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 161081744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).