tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C29H33ClFN5O6S — CID 164874010

IUPACtert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS4(=O)=O)o2)C1
InChIInChI=1S/C29H33ClFN5O6S/c1-28(2,3)42-27(38)32-21-16-43(39,40)23-11-8-19(24-33-34-26(41-24)29(31)12-5-13-35(4)17-29)14-22(23)36(25(21)37)15-18-6-9-20(30)10-7-18/h6-11,14,21H,5,12-13,15-17H2,1-4H3,(H,32,38)/t21-,29?/m0/s1
InChIKeyVDJVYDDIVGRJQV-TYKNXJODSA-N
MW634.13 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 164874010) has the molecular formula C29H33ClFN5O6S and a molecular weight of 634.13 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
PubChem CID164874010
Molecular FormulaC29H33ClFN5O6S
Molecular Weight634.13 g/mol
Exact Mass633.18
IUPAC Nametert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS4(=O)=O)o2)C1
InChIInChI=1S/C29H33ClFN5O6S/c1-28(2,3)42-27(38)32-21-16-43(39,40)23-11-8-19(24-33-34-26(41-24)29(31)12-5-13-35(4)17-29)14-22(23)36(25(21)37)15-18-6-9-20(30)10-7-18/h6-11,14,21H,5,12-13,15-17H2,1-4H3,(H,32,38)/t21-,29?/m0/s1
InChIKeyVDJVYDDIVGRJQV-TYKNXJODSA-N
XLogP4.49
TPSA134.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.13
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873841
methyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 169274377
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(hydroxycarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 145147812
tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874057
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609253
tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890896
benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 164873921
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 146724938
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874566
tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609324
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(5-fluoro-1,5-dimethylpiperidin-3-yl)-1λ3-ioda-4-oxa-2-azacyclopenta-2,5-dien-3-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874003
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(5-ethyltetrazol-2-yl)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 164874010) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CN1CCCC(F)(c2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS4(=O)=O)o2)C1.
What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The InChIKey is VDJVYDDIVGRJQV-TYKNXJODSA-N. The full InChI is InChI=1S/C29H33ClFN5O6S/c1-28(2,3)42-27(38)32-21-16-43(39,40)23-11-8-19(24-33-34-26(41-24)29(31)12-5-13-35(4)17-29)14-22(23)36(25(21)37)15-18-6-9-20(30)10-7-18/h6-11,14,21H,5,12-13,15-17H2,1-4H3,(H,32,38)/t21-,29?/m0/s1.
What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 634.13 g/mol, XLogP of 4.49, 5 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]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164874010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).