(3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C27H30F3N5O5S — CID 164874283

IUPAC(3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4noc(C5CN(C)CC(F)(F)C5)n4)cc32)cc1
InChIInChI=1S/C27H30F3N5O5S/c1-15(2)39-18-6-4-16(5-7-18)11-35-22-8-19(20(28)9-23(22)41(37,38)13-21(31)26(35)36)24-32-25(40-33-24)17-10-27(29,30)14-34(3)12-17/h4-9,15,17,21H,10-14,31H2,1-3H3/t17?,21-/m0/s1
InChIKeyVUQAJTLZPYJFCH-LFABVHOISA-N
MW593.63 g/mol
LogP3.37
Rot. Bonds6

About (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164874283) has the molecular formula C27H30F3N5O5S and a molecular weight of 593.63 g/mol. Its IUPAC name is (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164874283
Molecular FormulaC27H30F3N5O5S
Molecular Weight593.63 g/mol
Exact Mass593.19
IUPAC Name(3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4noc(C5CN(C)CC(F)(F)C5)n4)cc32)cc1
InChIInChI=1S/C27H30F3N5O5S/c1-15(2)39-18-6-4-16(5-7-18)11-35-22-8-19(20(28)9-23(22)41(37,38)13-21(31)26(35)36)24-32-25(40-33-24)17-10-27(29,30)14-34(3)12-17/h4-9,15,17,21H,10-14,31H2,1-3H3/t17?,21-/m0/s1
InChIKeyVUQAJTLZPYJFCH-LFABVHOISA-N
XLogP3.37
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171774070
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171774026
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 174157346
(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 164874604
methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 175595888
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573584
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2-difluoropropyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573605
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573485
2-[5-[4-[[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
CID 177243370
1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 176890614
(3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 177243376
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(5,5-difluoro-1-methylsulfonylpiperidin-3-yl)tetrazol-5-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;methyl 5-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]tetrazol-2-yl]-3,3-difluoropiperidine-1-carboxylate
CID 175767726

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164874283) is (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)Oc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4noc(C5CN(C)CC(F)(F)C5)n4)cc32)cc1.
What is the InChIKey of (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is VUQAJTLZPYJFCH-LFABVHOISA-N. The full InChI is InChI=1S/C27H30F3N5O5S/c1-15(2)39-18-6-4-16(5-7-18)11-35-22-8-19(20(28)9-23(22)41(37,38)13-21(31)26(35)36)24-32-25(40-33-24)17-10-27(29,30)14-34(3)12-17/h4-9,15,17,21H,10-14,31H2,1-3H3/t17?,21-/m0/s1.
What are the key properties of (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 593.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164874283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).