N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide

C21H20N6O3S — CID 59152531

IUPACN-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)NNC(=O)Nc2ccccc2)ccn1
InChIInChI=1S/C21H20N6O3S/c1-14(28)24-18-12-15(9-11-22-18)13-31-20-17(8-5-10-23-20)19(29)26-27-21(30)25-16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H,26,29)(H,22,24,28)(H2,25,27,30)
InChIKeyITBFLZRCPQHQSI-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.19
Rot. Bonds6

About N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide

N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide (PubChem CID 59152531) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
PubChem CID59152531
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)NNC(=O)Nc2ccccc2)ccn1
InChIInChI=1S/C21H20N6O3S/c1-14(28)24-18-12-15(9-11-22-18)13-31-20-17(8-5-10-23-20)19(29)26-27-21(30)25-16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H,26,29)(H,22,24,28)(H2,25,27,30)
InChIKeyITBFLZRCPQHQSI-UHFFFAOYSA-N
XLogP3.19
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 59152580
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
N-(3,5-dimethylphenyl)-2-[[2-(propylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11305473
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23150982
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)benzamide
CID 23151002
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23151074
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 75468300

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide (CID 59152531) is N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(CSc2ncccc2C(=O)NNC(=O)Nc2ccccc2)ccn1.
What is the InChIKey of N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide?
The InChIKey is ITBFLZRCPQHQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-14(28)24-18-12-15(9-11-22-18)13-31-20-17(8-5-10-23-20)19(29)26-27-21(30)25-16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H,26,29)(H,22,24,28)(H2,25,27,30).
What are the key properties of N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide?
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide has a molecular weight of 436.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 59152531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).