N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C23H23N5O2S2 — CID 25351372

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C23H23N5O2S2/c1-15(21-26-18-6-4-5-7-19(18)32-21)28(3)22(30)16-8-10-17(11-9-16)25-20(29)14-31-23-24-12-13-27(23)2/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1
InChIKeyLWVSMNXEXHINNZ-HNNXBMFYSA-N
MW465.60 g/mol
LogP4.59
Rot. Bonds7

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 25351372) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID25351372
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C23H23N5O2S2/c1-15(21-26-18-6-4-5-7-19(18)32-21)28(3)22(30)16-8-10-17(11-9-16)25-20(29)14-31-23-24-12-13-27(23)2/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1
InChIKeyLWVSMNXEXHINNZ-HNNXBMFYSA-N
XLogP4.59
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16601186
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
CID 9469564
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 670611
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
N-[(3-chlorophenyl)methyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18226924

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 25351372) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is LWVSMNXEXHINNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-15(21-26-18-6-4-5-7-19(18)32-21)28(3)22(30)16-8-10-17(11-9-16)25-20(29)14-31-23-24-12-13-27(23)2/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 465.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 25351372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).