tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C27H30ClFN4O6S2 — CID 170786053

IUPACtert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3nnc(C(C)(C)S(C)(=O)=O)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H30ClFN4O6S2/c1-26(2,3)39-25(35)30-19-14-40-21-12-18(29)17(22-31-32-24(38-22)27(4,5)41(6,36)37)11-20(21)33(23(19)34)13-15-7-9-16(28)10-8-15/h7-12,19H,13-14H2,1-6H3,(H,30,35)/t19-/m0/s1
InChIKeyWWJPRLGTQBUMNE-IBGZPJMESA-N
MW625.14 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 170786053) has the molecular formula C27H30ClFN4O6S2 and a molecular weight of 625.14 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
PubChem CID170786053
Molecular FormulaC27H30ClFN4O6S2
Molecular Weight625.14 g/mol
Exact Mass624.13
IUPAC Nametert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3nnc(C(C)(C)S(C)(=O)=O)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H30ClFN4O6S2/c1-26(2,3)39-25(35)30-19-14-40-21-12-18(29)17(22-31-32-24(38-22)27(4,5)41(6,36)37)11-20(21)33(23(19)34)13-15-7-9-16(28)10-8-15/h7-12,19H,13-14H2,1-6H3,(H,30,35)/t19-/m0/s1
InChIKeyWWJPRLGTQBUMNE-IBGZPJMESA-N
XLogP5.34
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.14
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-7-(5-amino-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873969
tert-butyl N-[(3R)-7-[5-(bromomethyl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873834
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873812
tert-butyl N-[(3R)-7-(4-tert-butyl-5-oxo-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873869
2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate
CID 175596022
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874507
tert-butyl N-[(3R)-5-[[4-[3-(1,1-difluoroprop-2-enyl)diazirin-3-yl]phenyl]methyl]-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873826
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(1-ethyl-1,2,4-triazol-3-yl)-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874449
methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
CID 135133857
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609196
tert-butyl N-[(3S)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 170787165
tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 170786950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 170786053) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3nnc(C(C)(C)S(C)(=O)=O)o3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is WWJPRLGTQBUMNE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClFN4O6S2/c1-26(2,3)39-25(35)30-19-14-40-21-12-18(29)17(22-31-32-24(38-22)27(4,5)41(6,36)37)11-20(21)33(23(19)34)13-15-7-9-16(28)10-8-15/h7-12,19H,13-14H2,1-6H3,(H,30,35)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 625.14 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 170786053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).