4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid

C21H23N3O3S — CID 122074383

IUPAC4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,12-11-19(25)26)24-20(27)22-15-9-7-14(8-10-15)13-18-23-16-5-3-4-6-17(16)28-18/h3-10H,11-13H2,1-2H3,(H,25,26)(H2,22,24,27)
InChIKeyMMUNHUQCXFLQDP-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.65
Rot. Bonds7

About 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122074383) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122074383
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,12-11-19(25)26)24-20(27)22-15-9-7-14(8-10-15)13-18-23-16-5-3-4-6-17(16)28-18/h3-10H,11-13H2,1-2H3,(H,25,26)(H2,22,24,27)
InChIKeyMMUNHUQCXFLQDP-UHFFFAOYSA-N
XLogP4.65
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119684964
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide
CID 119268823
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122074383) is 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is MMUNHUQCXFLQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,12-11-19(25)26)24-20(27)22-15-9-7-14(8-10-15)13-18-23-16-5-3-4-6-17(16)28-18/h3-10H,11-13H2,1-2H3,(H,25,26)(H2,22,24,27).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122074383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).