tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate

C28H32N4O5S — CID 71255368

IUPACtert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC(=O)C3CCN3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H32N4O5S/c1-18-9-10-21-20(15-18)22(30-26(33)23-11-12-32(23)27(34)37-28(2,3)4)16-25(29-21)31-13-14-38(35,36)24-8-6-5-7-19(24)17-31/h5-10,15-16,23H,11-14,17H2,1-4H3,(H,29,30,33)
InChIKeyOWRKSASDZUFYEI-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate

tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 71255368) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID71255368
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Nametert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC(=O)C3CCN3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H32N4O5S/c1-18-9-10-21-20(15-18)22(30-26(33)23-11-12-32(23)27(34)37-28(2,3)4)16-25(29-21)31-13-14-38(35,36)24-8-6-5-7-19(24)17-31/h5-10,15-16,23H,11-14,17H2,1-4H3,(H,29,30,33)
InChIKeyOWRKSASDZUFYEI-UHFFFAOYSA-N
XLogP4.29
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71262382
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183
N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255577
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
tert-butyl (3S,4S)-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 165369566
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 71255817
2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide
CID 89406083
tert-butyl N-[2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
CID 71262240
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-N-[1-(oxetan-3-yl)pyrrolidin-3-yl]quinolin-4-amine
CID 71262237
N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide
CID 137121656
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 71255802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate (CID 71255368) is tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC(=O)C3CCN3C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is OWRKSASDZUFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-18-9-10-21-20(15-18)22(30-26(33)23-11-12-32(23)27(34)37-28(2,3)4)16-25(29-21)31-13-14-38(35,36)24-8-6-5-7-19(24)17-31/h5-10,15-16,23H,11-14,17H2,1-4H3,(H,29,30,33).
What are the key properties of tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate?
tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 71255368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).