N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide

C21H25N3O2S — CID 174362978

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide
SMILESCC(C)C(O)NCCCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3O2S/c1-14(2)20(26)22-13-5-8-19(25)23-16-11-9-15(10-12-16)21-24-17-6-3-4-7-18(17)27-21/h3-4,6-7,9-12,14,20,22,26H,5,8,13H2,1-2H3,(H,23,25)
InChIKeyKUSFWJFKTCKKLZ-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.25
Rot. Bonds8

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide (PubChem CID 174362978) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide
PubChem CID174362978
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide
SMILESCC(C)C(O)NCCCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3O2S/c1-14(2)20(26)22-13-5-8-19(25)23-16-11-9-15(10-12-16)21-24-17-6-3-4-7-18(17)27-21/h3-4,6-7,9-12,14,20,22,26H,5,8,13H2,1-2H3,(H,23,25)
InChIKeyKUSFWJFKTCKKLZ-UHFFFAOYSA-N
XLogP4.25
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
CID 68701204
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane
CID 159935084
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide (CID 174362978) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide is CC(C)C(O)NCCCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide?
The InChIKey is KUSFWJFKTCKKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14(2)20(26)22-13-5-8-19(25)23-16-11-9-15(10-12-16)21-24-17-6-3-4-7-18(17)27-21/h3-4,6-7,9-12,14,20,22,26H,5,8,13H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide has a molecular weight of 383.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide is sourced from PubChem (CID 174362978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).