2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H22N4O2S2 — CID 17468438

IUPAC2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H22N4O2S2/c1-11(24(2)10-16-22-13-7-3-4-8-15(13)27-16)19(26)23-20-17(18(21)25)12-6-5-9-14(12)28-20/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,21,25)(H,23,26)
InChIKeyFGAJZCCKMBRIBK-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.40
Rot. Bonds6

About 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 17468438) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID17468438
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H22N4O2S2/c1-11(24(2)10-16-22-13-7-3-4-8-15(13)27-16)19(26)23-20-17(18(21)25)12-6-5-9-14(12)28-20/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,21,25)(H,23,26)
InChIKeyFGAJZCCKMBRIBK-UHFFFAOYSA-N
XLogP3.40
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8802058
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55430704
2-[[(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 40741491
2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 51648920
2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41135568
2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24507574
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-cyanophenyl)propanamide
CID 17491400
(2S)-N-(2-acetylphenyl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanamide
CID 34902087
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260
2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 17468438) is 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is FGAJZCCKMBRIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-11(24(2)10-16-22-13-7-3-4-8-15(13)27-16)19(26)23-20-17(18(21)25)12-6-5-9-14(12)28-20/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,21,25)(H,23,26).
What are the key properties of 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 17468438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).