N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide

C23H26N4O2S2 — CID 24613109

IUPACN-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C23H26N4O2S2/c1-30-14-11-19(25-21(28)16-7-3-2-4-8-16)22(29)24-17-9-10-18-20(15-17)31-23(26-18)27-12-5-6-13-27/h2-4,7-10,15,19H,5-6,11-14H2,1H3,(H,24,29)(H,25,28)
InChIKeyUHLVKOPRZBYIEH-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.39
Rot. Bonds8

About N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide

N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide (PubChem CID 24613109) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide
PubChem CID24613109
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C23H26N4O2S2/c1-30-14-11-19(25-21(28)16-7-3-2-4-8-16)22(29)24-17-9-10-18-20(15-17)31-23(26-18)27-12-5-6-13-27/h2-4,7-10,15,19H,5-6,11-14H2,1H3,(H,24,29)(H,25,28)
InChIKeyUHLVKOPRZBYIEH-UHFFFAOYSA-N
XLogP4.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
CID 119839224
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42146273
N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 18271840
N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9216131
N-[1-[4-(1H-benzimidazol-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24678812
4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599697
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
N-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]benzamide
CID 24636449
(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
CID 61179063
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599696

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide (CID 24613109) is N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc2nc(N3CCCC3)sc2c1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide?
The InChIKey is UHLVKOPRZBYIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-30-14-11-19(25-21(28)16-7-3-2-4-8-16)22(29)24-17-9-10-18-20(15-17)31-23(26-18)27-12-5-6-13-27/h2-4,7-10,15,19H,5-6,11-14H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide?
N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide has a molecular weight of 454.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 24613109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).