[(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol

C26H31N3O2S — CID 71254397

IUPAC[(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESCC1=C(c2ccc(OCCCN3CCC[C@H]3CO)cc2)SC2=NCc3ccccc3CN21
InChIInChI=1S/C26H31N3O2S/c1-19-25(32-26-27-16-21-6-2-3-7-22(21)17-29(19)26)20-9-11-24(12-10-20)31-15-5-14-28-13-4-8-23(28)18-30/h2-3,6-7,9-12,23,30H,4-5,8,13-18H2,1H3/t23-/m0/s1
InChIKeyKCNBMJDSPWNQQE-QHCPKHFHSA-N
MW449.62 g/mol
LogP4.72
Rot. Bonds7

About [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 71254397) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol
PubChem CID71254397
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name[(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESCC1=C(c2ccc(OCCCN3CCC[C@H]3CO)cc2)SC2=NCc3ccccc3CN21
InChIInChI=1S/C26H31N3O2S/c1-19-25(32-26-27-16-21-6-2-3-7-22(21)17-29(19)26)20-9-11-24(12-10-20)31-15-5-14-28-13-4-8-23(28)18-30/h2-3,6-7,9-12,23,30H,4-5,8,13-18H2,1H3/t23-/m0/s1
InChIKeyKCNBMJDSPWNQQE-QHCPKHFHSA-N
XLogP4.72
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 71254397) is [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol is CC1=C(c2ccc(OCCCN3CCC[C@H]3CO)cc2)SC2=NCc3ccccc3CN21.
What is the InChIKey of [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is KCNBMJDSPWNQQE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-19-25(32-26-27-16-21-6-2-3-7-22(21)17-29(19)26)20-9-11-24(12-10-20)31-15-5-14-28-13-4-8-23(28)18-30/h2-3,6-7,9-12,23,30H,4-5,8,13-18H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 449.62 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 71254397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).