N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine

C23H27N5O2S — CID 71255462

IUPACN-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)CCC3)c2c1
InChIInChI=1S/C23H27N5O2S/c1-16-7-8-19-18(13-16)21(25-15-23(24)9-4-10-23)27-22(26-19)28-11-12-31(29,30)20-6-3-2-5-17(20)14-28/h2-3,5-8,13H,4,9-12,14-15,24H2,1H3,(H,25,26,27)
InChIKeyLWYWJFVYFULUTM-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.03
Rot. Bonds4

About N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine

N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine (PubChem CID 71255462) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
PubChem CID71255462
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)CCC3)c2c1
InChIInChI=1S/C23H27N5O2S/c1-16-7-8-19-18(13-16)21(25-15-23(24)9-4-10-23)27-22(26-19)28-11-12-31(29,30)20-6-3-2-5-17(20)14-28/h2-3,5-8,13H,4,9-12,14-15,24H2,1H3,(H,25,26,27)
InChIKeyLWYWJFVYFULUTM-UHFFFAOYSA-N
XLogP3.03
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine (CID 71255462) is N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)CCC3)c2c1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
The InChIKey is LWYWJFVYFULUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-7-8-19-18(13-16)21(25-15-23(24)9-4-10-23)27-22(26-19)28-11-12-31(29,30)20-6-3-2-5-17(20)14-28/h2-3,5-8,13H,4,9-12,14-15,24H2,1H3,(H,25,26,27).
What are the key properties of N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine has a molecular weight of 437.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine is sourced from PubChem (CID 71255462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).