(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C26H29ClFN5O5S — CID 171774035

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOCCN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)C1
InChIInChI=1S/C26H29ClFN5O5S/c1-37-12-11-32-10-2-9-26(28,16-32)25-31-30-23(38-25)18-5-8-22-21(13-18)33(14-17-3-6-19(27)7-4-17)24(34)20(29)15-39(22,35)36/h3-8,13,20H,2,9-12,14-16,29H2,1H3/t20-,26?/m0/s1
InChIKeyYIHPAYAIQNTJDY-DQUNLGLBSA-N
MW578.07 g/mol
LogP2.94
Rot. Bonds7

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171774035) has the molecular formula C26H29ClFN5O5S and a molecular weight of 578.07 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171774035
Molecular FormulaC26H29ClFN5O5S
Molecular Weight578.07 g/mol
Exact Mass577.16
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOCCN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)C1
InChIInChI=1S/C26H29ClFN5O5S/c1-37-12-11-32-10-2-9-26(28,16-32)25-31-30-23(38-25)18-5-8-22-21(13-18)33(14-17-3-6-19(27)7-4-17)24(34)20(29)15-39(22,35)36/h3-8,13,20H,2,9-12,14-16,29H2,1H3/t20-,26?/m0/s1
InChIKeyYIHPAYAIQNTJDY-DQUNLGLBSA-N
XLogP2.94
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.07
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171774035) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is COCCN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)C1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is YIHPAYAIQNTJDY-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H29ClFN5O5S/c1-37-12-11-32-10-2-9-26(28,16-32)25-31-30-23(38-25)18-5-8-22-21(13-18)33(14-17-3-6-19(27)7-4-17)24(34)20(29)15-39(22,35)36/h3-8,13,20H,2,9-12,14-16,29H2,1H3/t20-,26?/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 578.07 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[3-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171774035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).