N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine

C22H27N5O2S — CID 163731859

IUPACN-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine
SMILESCC1C=c2c(NCC3(N)CC3)nc(N3CCS(=O)(=O)c4ccccc4C3)nc2=CC1
InChIInChI=1S/C22H27N5O2S/c1-15-6-7-18-17(12-15)20(24-14-22(23)8-9-22)26-21(25-18)27-10-11-30(28,29)19-5-3-2-4-16(19)13-27/h2-5,7,12,15H,6,8-11,13-14,23H2,1H3,(H,24,25,26)
InChIKeyLAFZKTJABUJIMD-UHFFFAOYSA-N
MW425.56 g/mol
LogP0.77
Rot. Bonds4

About N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine

N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine (PubChem CID 163731859) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine
PubChem CID163731859
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine
SMILESCC1C=c2c(NCC3(N)CC3)nc(N3CCS(=O)(=O)c4ccccc4C3)nc2=CC1
InChIInChI=1S/C22H27N5O2S/c1-15-6-7-18-17(12-15)20(24-14-22(23)8-9-22)26-21(25-18)27-10-11-30(28,29)19-5-3-2-4-16(19)13-27/h2-5,7,12,15H,6,8-11,13-14,23H2,1H3,(H,24,25,26)
InChIKeyLAFZKTJABUJIMD-UHFFFAOYSA-N
XLogP0.77
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine?
The IUPAC name of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine (CID 163731859) is N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine.
What is the SMILES notation for N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine?
The canonical SMILES for N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine is CC1C=c2c(NCC3(N)CC3)nc(N3CCS(=O)(=O)c4ccccc4C3)nc2=CC1.
What is the InChIKey of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine?
The InChIKey is LAFZKTJABUJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-6-7-18-17(12-15)20(24-14-22(23)8-9-22)26-21(25-18)27-10-11-30(28,29)19-5-3-2-4-16(19)13-27/h2-5,7,12,15H,6,8-11,13-14,23H2,1H3,(H,24,25,26).
What are the key properties of N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine?
N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine has a molecular weight of 425.56 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine is sourced from PubChem (CID 163731859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).