tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate

C25H31N5O2S — CID 86691424

IUPACtert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(NCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C25H31N5O2S/c1-17-9-10-20-19(15-17)22(26-11-12-27-24(31)32-25(2,3)4)29-23(28-20)30-13-14-33-21-8-6-5-7-18(21)16-30/h5-10,15H,11-14,16H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyVGKPQXGBDUYDBS-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate (PubChem CID 86691424) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
PubChem CID86691424
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Nametert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(NCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C25H31N5O2S/c1-17-9-10-20-19(15-17)22(26-11-12-27-24(31)32-25(2,3)4)29-23(28-20)30-13-14-33-21-8-6-5-7-18(21)16-30/h5-10,15H,11-14,16H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyVGKPQXGBDUYDBS-UHFFFAOYSA-N
XLogP4.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-N-[[1-(2,4-dimethylpentan-2-ylamino)cyclopropyl]methyl]-6-methylquinazolin-4-amine
CID 156649859
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane
CID 156649970
tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
CID 86691423
3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol
CID 166671658
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
[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol
CID 144525213
4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
CID 71255470
2-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinazolin-2-yl]-5-methyl-3,4-dihydro-1H-2-benzazepin-5-ol
CID 71255361
N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine
CID 178180733
N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
CID 156649675
1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-diamine
CID 165369562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate (CID 86691424) is tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate is Cc1ccc2nc(N3CCSc4ccccc4C3)nc(NCCNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
The InChIKey is VGKPQXGBDUYDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-17-9-10-20-19(15-17)22(26-11-12-27-24(31)32-25(2,3)4)29-23(28-20)30-13-14-33-21-8-6-5-7-18(21)16-30/h5-10,15H,11-14,16H2,1-4H3,(H,27,31)(H,26,28,29).
What are the key properties of tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate has a molecular weight of 465.62 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 86691424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).