CID 163851625

C20H21N4O4S+ — CID 163851625

IUPAC—
SMILESO=C(NCc1cccc([S+](=O)(O)NCCO)c1)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H20N4O4S/c25-10-9-24-29(27,28)18-8-4-5-15(11-18)12-23-20(26)17-13-21-19(22-14-17)16-6-2-1-3-7-16/h1-8,11,13-14,25H,9-10,12H2,(H2-,23,24,26,27,28)/p+1
InChIKeyFTXMOONKWYTKCO-UHFFFAOYSA-O
MW413.48 g/mol
LogP1.90
Rot. Bonds8

About CID 163851625

CID 163851625 (PubChem CID 163851625) has the molecular formula C20H21N4O4S+ and a molecular weight of 413.48 g/mol.

Molecular Properties

Compound NameCID 163851625
PubChem CID163851625
Molecular FormulaC20H21N4O4S+
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name—
SMILESO=C(NCc1cccc([S+](=O)(O)NCCO)c1)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H20N4O4S/c25-10-9-24-29(27,28)18-8-4-5-15(11-18)12-23-20(26)17-13-21-19(22-14-17)16-6-2-1-3-7-16/h1-8,11,13-14,25H,9-10,12H2,(H2-,23,24,26,27,28)/p+1
InChIKeyFTXMOONKWYTKCO-UHFFFAOYSA-O
XLogP1.90
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 72848910
N-(2-benzamidoethyl)-2-phenylpyrimidine-5-carboxamide
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2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 74246545
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
2-(ethylamino)-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
CID 72860213
N-(3-hydroxy-3-phenylpropyl)-2-phenylpyrimidine-5-carboxamide
CID 111471949
N-[[4-(2-hydroxyethyl)phenyl]methyl]benzamide
CID 67712441
N-[[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 112799416
N-[2-(2-hydroxyethyl)pentyl]-2-phenylpyrimidine-5-carboxamide
CID 111662357
N-[[3-[4-(1,3-dioxol-2-yl)phenyl]phenyl]methyl]benzamide
CID 141050517
1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid
CID 69163746

Frequently Asked Questions

What is the IUPAC name of CID 163851625?
The IUPAC name of CID 163851625 (CID 163851625) is not available.
What is the SMILES notation for CID 163851625?
The canonical SMILES for CID 163851625 is O=C(NCc1cccc([S+](=O)(O)NCCO)c1)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of CID 163851625?
The InChIKey is FTXMOONKWYTKCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O4S/c25-10-9-24-29(27,28)18-8-4-5-15(11-18)12-23-20(26)17-13-21-19(22-14-17)16-6-2-1-3-7-16/h1-8,11,13-14,25H,9-10,12H2,(H2-,23,24,26,27,28)/p+1.
What are the key properties of CID 163851625?
CID 163851625 has a molecular weight of 413.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163851625 is sourced from PubChem (CID 163851625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).