3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine

C22H29N5O2S — CID 71255421

IUPAC3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(CC(C)(N)CN)c2c1
InChIInChI=1S/C22H29N5O2S/c1-15-7-8-18-17(11-15)19(12-22(2,24)14-23)26-21(25-18)27-9-10-30(28,29)20-6-4-3-5-16(20)13-27/h3-8,11,28-29H,9-10,12-14,23-24H2,1-2H3
InChIKeyHPAQHOOOJJZTLT-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.29
Rot. Bonds4

About 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine

3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine (PubChem CID 71255421) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine
PubChem CID71255421
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(CC(C)(N)CN)c2c1
InChIInChI=1S/C22H29N5O2S/c1-15-7-8-18-17(11-15)19(12-22(2,24)14-23)26-21(25-18)27-9-10-30(28,29)20-6-4-3-5-16(20)13-27/h3-8,11,28-29H,9-10,12-14,23-24H2,1-2H3
InChIKeyHPAQHOOOJJZTLT-UHFFFAOYSA-N
XLogP3.29
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
The IUPAC name of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine (CID 71255421) is 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)nc(CC(C)(N)CN)c2c1.
What is the InChIKey of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
The InChIKey is HPAQHOOOJJZTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15-7-8-18-17(11-15)19(12-22(2,24)14-23)26-21(25-18)27-9-10-30(28,29)20-6-4-3-5-16(20)13-27/h3-8,11,28-29H,9-10,12-14,23-24H2,1-2H3.
What are the key properties of 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine?
3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine has a molecular weight of 427.57 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 71255421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).