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

C22H27N5O2S — CID 71262134

IUPAC1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC(C)(C)N)c2c1
InChIInChI=1S/C22H27N5O2S/c1-15-8-9-18-17(12-15)20(24-14-22(2,3)23)26-21(25-18)27-10-11-30(28,29)19-7-5-4-6-16(19)13-27/h4-9,12H,10-11,13-14,23H2,1-3H3,(H,24,25,26)
InChIKeyWIYWOTQWHRZFFM-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.88
Rot. Bonds4

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

1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine (PubChem CID 71262134) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine
PubChem CID71262134
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC(C)(C)N)c2c1
InChIInChI=1S/C22H27N5O2S/c1-15-8-9-18-17(12-15)20(24-14-22(2,3)23)26-21(25-18)27-10-11-30(28,29)19-7-5-4-6-16(19)13-27/h4-9,12H,10-11,13-14,23H2,1-3H3,(H,24,25,26)
InChIKeyWIYWOTQWHRZFFM-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine (CID 71262134) is 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC(C)(C)N)c2c1.
What is the InChIKey of 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
The InChIKey is WIYWOTQWHRZFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-8-9-18-17(12-15)20(24-14-22(2,3)23)26-21(25-18)27-10-11-30(28,29)19-7-5-4-6-16(19)13-27/h4-9,12H,10-11,13-14,23H2,1-3H3,(H,24,25,26).
What are the key properties of 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine has a molecular weight of 425.56 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 71262134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).