2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide

C25H25N3O2S — CID 42911654

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-17(25(29)26-16-19-9-13-21(30-2)14-10-19)27-20-11-7-18(8-12-20)15-24-28-22-5-3-4-6-23(22)31-24/h3-14,17,27H,15-16H2,1-2H3,(H,26,29)
InChIKeyKWUXYRQHNMGSFE-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide

2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 42911654) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID42911654
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-17(25(29)26-16-19-9-13-21(30-2)14-10-19)27-20-11-7-18(8-12-20)15-24-28-22-5-3-4-6-23(22)31-24/h3-14,17,27H,15-16H2,1-2H3,(H,26,29)
InChIKeyKWUXYRQHNMGSFE-UHFFFAOYSA-N
XLogP5.01
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
(2R)-2-[4-(2-methoxyanilino)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7777360
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905093
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide (CID 42911654) is 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is KWUXYRQHNMGSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17(25(29)26-16-19-9-13-21(30-2)14-10-19)27-20-11-7-18(8-12-20)15-24-28-22-5-3-4-6-23(22)31-24/h3-14,17,27H,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 431.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 42911654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).