CID 91139021

C20H22BN4O5S — CID 91139021

IUPAC—
SMILESCc1ccc(C(=O)NCC2CN(c3cc(C)c(N4C[B]NC4=O)c(CO)c3)C(=O)O2)s1
InChIInChI=1S/C20H22BN4O5S/c1-11-5-14(6-13(9-26)17(11)25-10-21-23-19(25)28)24-8-15(30-20(24)29)7-22-18(27)16-4-3-12(2)31-16/h3-6,15,26H,7-10H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyHNRXXIISFUVRCL-UHFFFAOYSA-N
MW441.30 g/mol
LogP1.72
Rot. Bonds6

About CID 91139021

CID 91139021 (PubChem CID 91139021) has the molecular formula C20H22BN4O5S and a molecular weight of 441.30 g/mol.

Molecular Properties

Compound NameCID 91139021
PubChem CID91139021
Molecular FormulaC20H22BN4O5S
Molecular Weight441.30 g/mol
Exact Mass441.14
IUPAC Name—
SMILESCc1ccc(C(=O)NCC2CN(c3cc(C)c(N4C[B]NC4=O)c(CO)c3)C(=O)O2)s1
InChIInChI=1S/C20H22BN4O5S/c1-11-5-14(6-13(9-26)17(11)25-10-21-23-19(25)28)24-8-15(30-20(24)29)7-22-18(27)16-4-3-12(2)31-16/h3-6,15,26H,7-10H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyHNRXXIISFUVRCL-UHFFFAOYSA-N
XLogP1.72
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[4-[(2-hydroxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-methylthiophene-2-carboxamide
CID 148860038
5-methyl-N-[[3-[4-(3-methyl-2,3-dihydropyrrol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142196950
5-chloro-N-[[(5S)-3-[4-[3-(2-hydroxyethyl)-2-oxo-1-pyridinyl]-3,5-dimethylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25143973
N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
5-chloro-N-[[3-[4-(methoxyamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142207900
5-chloro-N-[[(5S)-3-[4-[3-[2-(2-hydroxyethylamino)ethoxy]-2-oxo-1H-pyridin-4-yl]-3,5-dimethylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 91386440
5-chloro-N-[[3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 72539282
N-[[3-[4-[(carbamoylamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 21070785
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-diazinan-1-yl)-3-propylphenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59586676
5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411212
5-bromo-N-[[(5S)-2-oxo-3-[4-(propylamino)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411203

Frequently Asked Questions

What is the IUPAC name of CID 91139021?
The IUPAC name of CID 91139021 (CID 91139021) is not available.
What is the SMILES notation for CID 91139021?
The canonical SMILES for CID 91139021 is Cc1ccc(C(=O)NCC2CN(c3cc(C)c(N4C[B]NC4=O)c(CO)c3)C(=O)O2)s1.
What is the InChIKey of CID 91139021?
The InChIKey is HNRXXIISFUVRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN4O5S/c1-11-5-14(6-13(9-26)17(11)25-10-21-23-19(25)28)24-8-15(30-20(24)29)7-22-18(27)16-4-3-12(2)31-16/h3-6,15,26H,7-10H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of CID 91139021?
CID 91139021 has a molecular weight of 441.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91139021 is sourced from PubChem (CID 91139021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).