N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide

C25H30N2O3S — CID 141341768

IUPACN-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCC(OC)c1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1OC
InChIInChI=1S/C25H30N2O3S/c1-4-5-6-10-16-22(29-2)20-15-11-14-19(23(20)30-3)21-17-31-25(26-21)27-24(28)18-12-8-7-9-13-18/h7-9,11-15,17,22H,4-6,10,16H2,1-3H3,(H,26,27,28)
InChIKeyBNYXVRKIZWISGD-UHFFFAOYSA-N
MW438.59 g/mol
LogP6.73
Rot. Bonds11

About N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide

N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 141341768) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID141341768
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC NameN-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCC(OC)c1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1OC
InChIInChI=1S/C25H30N2O3S/c1-4-5-6-10-16-22(29-2)20-15-11-14-19(23(20)30-3)21-17-31-25(26-21)27-24(28)18-12-8-7-9-13-18/h7-9,11-15,17,22H,4-6,10,16H2,1-3H3,(H,26,27,28)
InChIKeyBNYXVRKIZWISGD-UHFFFAOYSA-N
XLogP6.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1R)-1-methoxyheptyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 87473338
3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018349
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119169
(E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119515
3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018448
(E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 87547270
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 735075
4-[2-methoxy-3-(1-methoxyhexyl)phenyl]-1,3-thiazole
CID 141341770
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119350
(E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid
CID 89018703
ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
CID 175675045
3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 90704982

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 141341768) is N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide is CCCCCCC(OC)c1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1OC.
What is the InChIKey of N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BNYXVRKIZWISGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-4-5-6-10-16-22(29-2)20-15-11-14-19(23(20)30-3)21-17-31-25(26-21)27-24(28)18-12-8-7-9-13-18/h7-9,11-15,17,22H,4-6,10,16H2,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 438.59 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 141341768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).