N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide

C23H21N3OS2 — CID 4702229

IUPACN-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2nccs2)c2ccccc2)c1C
InChIInChI=1S/C23H21N3OS2/c1-15-16(2)29-22(26-21(27)18-11-7-4-8-12-18)19(15)20(17-9-5-3-6-10-17)25-23-24-13-14-28-23/h3-14,20H,1-2H3,(H,24,25)(H,26,27)
InChIKeyXTRUYBKSNMHHMJ-UHFFFAOYSA-N
MW419.58 g/mol
LogP6.28
Rot. Bonds6

About N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide

N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide (PubChem CID 4702229) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide
PubChem CID4702229
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC NameN-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2nccs2)c2ccccc2)c1C
InChIInChI=1S/C23H21N3OS2/c1-15-16(2)29-22(26-21(27)18-11-7-4-8-12-18)19(15)20(17-9-5-3-6-10-17)25-23-24-13-14-28-23/h3-14,20H,1-2H3,(H,24,25)(H,26,27)
InChIKeyXTRUYBKSNMHHMJ-UHFFFAOYSA-N
XLogP6.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(R)-anilino(phenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 40684745
N-[4,5-dimethyl-3-[(R)-pyridin-4-yl-(pyridin-2-ylamino)methyl]thiophen-2-yl]benzamide
CID 93064775
N-[3-[(R)-(4-fluoroanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055686
N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671771
N-[3-[(R)-(4-methoxyanilino)-phenylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055689
N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061123
N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702234
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 93064872
N-[4,5-dimethyl-3-[(R)-[(6-methyl-2-pyridinyl)amino]-pyridin-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064774
N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-pyridin-2-ylmethyl]thiophen-2-yl]benzamide
CID 93064766
N-[4,5-dimethyl-3-[(S)-[(6-methyl-2-pyridinyl)amino]-thiophen-3-ylmethyl]thiophen-2-yl]benzamide
CID 93064787
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide (CID 4702229) is N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(Nc2nccs2)c2ccccc2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide?
The InChIKey is XTRUYBKSNMHHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-15-16(2)29-22(26-21(27)18-11-7-4-8-12-18)19(15)20(17-9-5-3-6-10-17)25-23-24-13-14-28-23/h3-14,20H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide?
N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide has a molecular weight of 419.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[phenyl-(1,3-thiazol-2-ylamino)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 4702229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).