N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide

C24H22N2O2S — CID 54858442

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-16(2)28-20-13-9-18(10-14-20)24(27)25-19-11-7-17(8-12-19)15-23-26-21-5-3-4-6-22(21)29-23/h3-14,16H,15H2,1-2H3,(H,25,27)
InChIKeyJMYHHWYSJRFJGL-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.93
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide (PubChem CID 54858442) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
PubChem CID54858442
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-16(2)28-20-13-9-18(10-14-20)24(27)25-19-11-7-17(8-12-19)15-23-26-21-5-3-4-6-22(21)29-23/h3-14,16H,15H2,1-2H3,(H,25,27)
InChIKeyJMYHHWYSJRFJGL-UHFFFAOYSA-N
XLogP5.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 54859187
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
CID 8699402
N-(1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 833754
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
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-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide (CID 54858442) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide?
The InChIKey is JMYHHWYSJRFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16(2)28-20-13-9-18(10-14-20)24(27)25-19-11-7-17(8-12-19)15-23-26-21-5-3-4-6-22(21)29-23/h3-14,16H,15H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 54858442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).