[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol

C23H27N5O4S — CID 144525213

IUPAC[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol
SMILESNCC1(CNc2nc(N3CCSc4ccccc4C3)nc3ccc(C(O)(O)O)cc23)COC1
InChIInChI=1S/C23H27N5O4S/c24-11-22(13-32-14-22)12-25-20-17-9-16(23(29,30)31)5-6-18(17)26-21(27-20)28-7-8-33-19-4-2-1-3-15(19)10-28/h1-6,9,29-31H,7-8,10-14,24H2,(H,25,26,27)
InChIKeyOWIALIPIOATZSM-UHFFFAOYSA-N
MW469.57 g/mol
LogP1.22
Rot. Bonds6

About [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol

[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol (PubChem CID 144525213) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol.

Molecular Properties

Compound Name[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol
PubChem CID144525213
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol
SMILESNCC1(CNc2nc(N3CCSc4ccccc4C3)nc3ccc(C(O)(O)O)cc23)COC1
InChIInChI=1S/C23H27N5O4S/c24-11-22(13-32-14-22)12-25-20-17-9-16(23(29,30)31)5-6-18(17)26-21(27-20)28-7-8-33-19-4-2-1-3-15(19)10-28/h1-6,9,29-31H,7-8,10-14,24H2,(H,25,26,27)
InChIKeyOWIALIPIOATZSM-UHFFFAOYSA-N
XLogP1.22
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol?
The IUPAC name of [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol (CID 144525213) is [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol.
What is the SMILES notation for [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol?
The canonical SMILES for [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol is NCC1(CNc2nc(N3CCSc4ccccc4C3)nc3ccc(C(O)(O)O)cc23)COC1.
What is the InChIKey of [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol?
The InChIKey is OWIALIPIOATZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c24-11-22(13-32-14-22)12-25-20-17-9-16(23(29,30)31)5-6-18(17)26-21(27-20)28-7-8-33-19-4-2-1-3-15(19)10-28/h1-6,9,29-31H,7-8,10-14,24H2,(H,25,26,27).
What are the key properties of [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol?
[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol has a molecular weight of 469.57 g/mol, XLogP of 1.22, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol is sourced from PubChem (CID 144525213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).