3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid

C24H21N5O4S — CID 22268467

IUPAC3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)S(=O)c1ccc(NC(=O)c2ccc(Nc3ncc[nH]3)cc2)cc1
InChIInChI=1S/C24H21N5O4S/c30-22(31)14-21(17-2-1-11-25-15-17)34(33)20-9-7-18(8-10-20)28-23(32)16-3-5-19(6-4-16)29-24-26-12-13-27-24/h1-13,15,21H,14H2,(H,28,32)(H,30,31)(H2,26,27,29)
InChIKeyUSJMPPFPIVIPAM-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.12
Rot. Bonds9

About 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid

3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid (PubChem CID 22268467) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
PubChem CID22268467
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)S(=O)c1ccc(NC(=O)c2ccc(Nc3ncc[nH]3)cc2)cc1
InChIInChI=1S/C24H21N5O4S/c30-22(31)14-21(17-2-1-11-25-15-17)34(33)20-9-7-18(8-10-20)28-23(32)16-3-5-19(6-4-16)29-24-26-12-13-27-24/h1-13,15,21H,14H2,(H,28,32)(H,30,31)(H2,26,27,29)
InChIKeyUSJMPPFPIVIPAM-UHFFFAOYSA-N
XLogP4.12
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid with MolForge

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Related Compounds

3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
CID 22268602
(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 68969030
3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10182975
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid
CID 22268668
4-(carbamoylamino)-N-(1H-imidazol-2-yl)benzamide
CID 55027633
3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 137351317
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
(3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 69022533
3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10127084
N-[4-[[(R)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]phenyl]-3-methylbutanamide
CID 99843151
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-pyridin-3-ylpropanoic acid
CID 22268569

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid (CID 22268467) is 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid is O=C(O)CC(c1cccnc1)S(=O)c1ccc(NC(=O)c2ccc(Nc3ncc[nH]3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is USJMPPFPIVIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c30-22(31)14-21(17-2-1-11-25-15-17)34(33)20-9-7-18(8-10-20)28-23(32)16-3-5-19(6-4-16)29-24-26-12-13-27-24/h1-13,15,21H,14H2,(H,28,32)(H,30,31)(H2,26,27,29).
What are the key properties of 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid?
3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 475.53 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22268467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).