N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C25H24N4O2S2 — CID 46269551

IUPACN-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)c1
InChIInChI=1S/C25H24N4O2S2/c1-15-10-16(2)12-19(11-15)26-23(30)14-32-25-29-21-9-8-18(13-22(21)33-25)27-24(31)28-20-7-5-4-6-17(20)3/h4-13H,14H2,1-3H3,(H,26,30)(H2,27,28,31)
InChIKeyMVROMDUHMDXWRM-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.60
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 46269551) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID46269551
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC NameN-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)c1
InChIInChI=1S/C25H24N4O2S2/c1-15-10-16(2)12-19(11-15)26-23(30)14-32-25-29-21-9-8-18(13-22(21)33-25)27-24(31)28-20-7-5-4-6-17(20)3/h4-13H,14H2,1-3H3,(H,26,30)(H2,27,28,31)
InChIKeyMVROMDUHMDXWRM-UHFFFAOYSA-N
XLogP6.60
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-[(2-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268678
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
2-[[6-[(2,4-difluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268675
2-[[6-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268702
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46269509
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide
CID 23613194
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 46269551) is N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)Nc4ccccc4C)cc3s2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MVROMDUHMDXWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-15-10-16(2)12-19(11-15)26-23(30)14-32-25-29-21-9-8-18(13-22(21)33-25)27-24(31)28-20-7-5-4-6-17(20)3/h4-13H,14H2,1-3H3,(H,26,30)(H2,27,28,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 476.63 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 46269551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).