tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate

C17H24N2O3S — CID 68661172

IUPACtert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
SMILESCC(C)N1C(=O)C(NC(=O)OC(C)(C)C)CSc2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-11(2)19-13-8-6-7-9-14(13)23-10-12(15(19)20)18-16(21)22-17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,21)
InChIKeyZSERJCJRRARIDX-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate

tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate (PubChem CID 68661172) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
PubChem CID68661172
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nametert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
SMILESCC(C)N1C(=O)C(NC(=O)OC(C)(C)C)CSc2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-11(2)19-13-8-6-7-9-14(13)23-10-12(15(19)20)18-16(21)22-17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,21)
InChIKeyZSERJCJRRARIDX-UHFFFAOYSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
CID 46742696
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride
CID 158595380
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 59362116
ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
CID 70213211
tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 130003978
(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134608902
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-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate (CID 68661172) is tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate is CC(C)N1C(=O)C(NC(=O)OC(C)(C)C)CSc2ccccc21.
What is the InChIKey of tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
The InChIKey is ZSERJCJRRARIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-11(2)19-13-8-6-7-9-14(13)23-10-12(15(19)20)18-16(21)22-17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate has a molecular weight of 336.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate is sourced from PubChem (CID 68661172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).