CID 134803616

C20H20N4O3S — CID 134803616

IUPAC—
SMILESCc1ccc([S+](=O)([O-])NCCNC(=O)c2ccc(-c3cncnc3)cc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-15-2-8-19(9-3-15)28(26,27)24-11-10-23-20(25)17-6-4-16(5-7-17)18-12-21-14-22-13-18/h2-9,12-14H,10-11H2,1H3,(H2-,23,24,25,26,27)
InChIKeyHKZOUSRTEBADDU-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.38
Rot. Bonds7

About CID 134803616

CID 134803616 (PubChem CID 134803616) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol.

Molecular Properties

Compound NameCID 134803616
PubChem CID134803616
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])NCCNC(=O)c2ccc(-c3cncnc3)cc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-15-2-8-19(9-3-15)28(26,27)24-11-10-23-20(25)17-6-4-16(5-7-17)18-12-21-14-22-13-18/h2-9,12-14H,10-11H2,1H3,(H2-,23,24,25,26,27)
InChIKeyHKZOUSRTEBADDU-UHFFFAOYSA-N
XLogP2.38
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropanecarbonylamino)ethyl]-4-pyrimidin-5-ylbenzamide
CID 134801894
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
5-(4-methylphenyl)pyrimidine;propane
CID 145118133
4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 102770508
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-pyrimidin-5-ylbenzamide
CID 56598085
4-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 60965045
N-[(2S)-1-methoxypropan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 126441503
N-butyl-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53020757
4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
CID 54880636
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610

Frequently Asked Questions

What is the IUPAC name of CID 134803616?
The IUPAC name of CID 134803616 (CID 134803616) is not available.
What is the SMILES notation for CID 134803616?
The canonical SMILES for CID 134803616 is Cc1ccc([S+](=O)([O-])NCCNC(=O)c2ccc(-c3cncnc3)cc2)cc1.
What is the InChIKey of CID 134803616?
The InChIKey is HKZOUSRTEBADDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-15-2-8-19(9-3-15)28(26,27)24-11-10-23-20(25)17-6-4-16(5-7-17)18-12-21-14-22-13-18/h2-9,12-14H,10-11H2,1H3,(H2-,23,24,25,26,27).
What are the key properties of CID 134803616?
CID 134803616 has a molecular weight of 396.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803616 is sourced from PubChem (CID 134803616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).