CID 162053445

C23H28B14N4O3S2 — CID 162053445

IUPAC—
SMILESC.CSc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSc1ccc2c(c1)NC(=O)CO2.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C13H15N3OS.C9H9NO2S.CH4.B14/c1-18-11-2-3-13-12(6-11)16(4-5-17-13)8-10-7-14-9-15-10;1-13-6-2-3-8-7(4-6)10-9(11)5-12-8;;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2-4H,5H2,1H3,(H,10,11);1H4;
InChIKeyFDPGZBVZJFRDIF-UHFFFAOYSA-N
MW624.00 g/mol
LogP-0.43
Rot. Bonds9

About CID 162053445

CID 162053445 (PubChem CID 162053445) has the molecular formula C23H28B14N4O3S2 and a molecular weight of 624.00 g/mol.

Molecular Properties

Compound NameCID 162053445
PubChem CID162053445
Molecular FormulaC23H28B14N4O3S2
Molecular Weight624.00 g/mol
Exact Mass626.29
IUPAC Name—
SMILESC.CSc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSc1ccc2c(c1)NC(=O)CO2.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C13H15N3OS.C9H9NO2S.CH4.B14/c1-18-11-2-3-13-12(6-11)16(4-5-17-13)8-10-7-14-9-15-10;1-13-6-2-3-8-7(4-6)10-9(11)5-12-8;;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2-4H,5H2,1H3,(H,10,11);1H4;
InChIKeyFDPGZBVZJFRDIF-UHFFFAOYSA-N
XLogP-0.43
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.00
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 23729170
6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 82355404
2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 70858610
6-propylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355418
6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075635
3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide
CID 59261322
8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 59261335
methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
CID 59261208
1-(1H-imidazol-5-ylmethyl)-3-(3-methylsulfanylphenyl)imidazolidin-2-one;hydrochloride
CID 67571881
(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59661951
(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 25112954
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123205709

Frequently Asked Questions

What is the IUPAC name of CID 162053445?
The IUPAC name of CID 162053445 (CID 162053445) is not available.
What is the SMILES notation for CID 162053445?
The canonical SMILES for CID 162053445 is C.CSc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSc1ccc2c(c1)NC(=O)CO2.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 162053445?
The InChIKey is FDPGZBVZJFRDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS.C9H9NO2S.CH4.B14/c1-18-11-2-3-13-12(6-11)16(4-5-17-13)8-10-7-14-9-15-10;1-13-6-2-3-8-7(4-6)10-9(11)5-12-8;;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2-4H,5H2,1H3,(H,10,11);1H4;.
What are the key properties of CID 162053445?
CID 162053445 has a molecular weight of 624.00 g/mol, XLogP of -0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162053445 is sourced from PubChem (CID 162053445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).