2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine

C18H18N4S — CID 71254489

IUPAC2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(N)c2c1
InChIInChI=1S/C18H18N4S/c1-12-6-7-15-14(10-12)17(19)21-18(20-15)22-8-9-23-16-5-3-2-4-13(16)11-22/h2-7,10H,8-9,11H2,1H3,(H2,19,20,21)
InChIKeyBLSKZSWQJKTXOP-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.63
Rot. Bonds1

About 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine

2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine (PubChem CID 71254489) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
PubChem CID71254489
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(N)c2c1
InChIInChI=1S/C18H18N4S/c1-12-6-7-15-14(10-12)17(19)21-18(20-15)22-8-9-23-16-5-3-2-4-13(16)11-22/h2-7,10H,8-9,11H2,1H3,(H2,19,20,21)
InChIKeyBLSKZSWQJKTXOP-UHFFFAOYSA-N
XLogP3.63
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine (CID 71254489) is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine is Cc1ccc2nc(N3CCSc4ccccc4C3)nc(N)c2c1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
The InChIKey is BLSKZSWQJKTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-12-6-7-15-14(10-12)17(19)21-18(20-15)22-8-9-23-16-5-3-2-4-13(16)11-22/h2-7,10H,8-9,11H2,1H3,(H2,19,20,21).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine?
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine has a molecular weight of 322.44 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine is sourced from PubChem (CID 71254489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).