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

C22H25N5O2S — CID 165369562

IUPAC1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NC3CC(N)C3)c2c1
InChIInChI=1S/C22H25N5O2S/c1-14-6-7-19-18(10-14)21(24-17-11-16(23)12-17)26-22(25-19)27-8-9-30(28,29)20-5-3-2-4-15(20)13-27/h2-7,10,16-17H,8-9,11-13,23H2,1H3,(H,24,25,26)
InChIKeyKZJGRTRGALDRLA-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.63
Rot. Bonds3

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

1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-diamine (PubChem CID 165369562) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 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]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-diamine
PubChem CID165369562
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NC3CC(N)C3)c2c1
InChIInChI=1S/C22H25N5O2S/c1-14-6-7-19-18(10-14)21(24-17-11-16(23)12-17)26-22(25-19)27-8-9-30(28,29)20-5-3-2-4-15(20)13-27/h2-7,10,16-17H,8-9,11-13,23H2,1H3,(H,24,25,26)
InChIKeyKZJGRTRGALDRLA-UHFFFAOYSA-N
XLogP2.63
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]cyclobutane-1,3-diamine?
The IUPAC name of 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) is 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-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]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-diamine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NC3CC(N)C3)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]cyclobutane-1,3-diamine?
The InChIKey is KZJGRTRGALDRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-14-6-7-19-18(10-14)21(24-17-11-16(23)12-17)26-22(25-19)27-8-9-30(28,29)20-5-3-2-4-15(20)13-27/h2-7,10,16-17H,8-9,11-13,23H2,1H3,(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]cyclobutane-1,3-diamine?
1-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]cyclobutane-1,3-diamine has a molecular weight of 423.54 g/mol, XLogP of 2.63, 3 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]cyclobutane-1,3-diamine is sourced from PubChem (CID 165369562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).