N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide

C29H28N4O2S — CID 40795865

IUPACN-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(OCc2nc(CC(=O)N(C)[C@@H](C)c3ccc(-n4cnc5ccccc54)cc3)cs2)cc1
InChIInChI=1S/C29H28N4O2S/c1-20-8-14-25(15-9-20)35-17-28-31-23(18-36-28)16-29(34)32(3)21(2)22-10-12-24(13-11-22)33-19-30-26-6-4-5-7-27(26)33/h4-15,18-19,21H,16-17H2,1-3H3/t21-/m0/s1
InChIKeyULYDKCNIYMJAGN-NRFANRHFSA-N
MW496.64 g/mol
LogP6.13
Rot. Bonds8

About N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide

N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 40795865) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
PubChem CID40795865
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC NameN-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(OCc2nc(CC(=O)N(C)[C@@H](C)c3ccc(-n4cnc5ccccc54)cc3)cs2)cc1
InChIInChI=1S/C29H28N4O2S/c1-20-8-14-25(15-9-20)35-17-28-31-23(18-36-28)16-29(34)32(3)21(2)22-10-12-24(13-11-22)33-19-30-26-6-4-5-7-27(26)33/h4-15,18-19,21H,16-17H2,1-3H3/t21-/m0/s1
InChIKeyULYDKCNIYMJAGN-NRFANRHFSA-N
XLogP6.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 51267222
N-(1-aminopropan-2-yl)-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119583421
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 47018873
N-methyl-N-[1-(4-methylphenyl)ethyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 134054242
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 111543162
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylacetamide
CID 24714441
N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 134008734
3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 119232998
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 31144646
(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine
CID 97254290
1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-3-(2-methoxyphenyl)-1-methylurea
CID 24612469
N-[(2R)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165865

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (CID 40795865) is N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is Cc1ccc(OCc2nc(CC(=O)N(C)[C@@H](C)c3ccc(-n4cnc5ccccc54)cc3)cs2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is ULYDKCNIYMJAGN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-20-8-14-25(15-9-20)35-17-28-31-23(18-36-28)16-29(34)32(3)21(2)22-10-12-24(13-11-22)33-19-30-26-6-4-5-7-27(26)33/h4-15,18-19,21H,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 496.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 40795865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).