3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one

C21H30N2OS — CID 58386769

IUPAC3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one
SMILESCCCc1ccc2c(c1)sc(=O)n2CCN1C[C@]2(C)CCC[C@]2(C)C1
InChIInChI=1S/C21H30N2OS/c1-4-6-16-7-8-17-18(13-16)25-19(24)23(17)12-11-22-14-20(2)9-5-10-21(20,3)15-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3/t20-,21+
InChIKeyFPZLYNBPNTYZTM-OYRHEFFESA-N
MW358.55 g/mol
LogP4.53
Rot. Bonds5

About 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one

3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one (PubChem CID 58386769) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one
PubChem CID58386769
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC Name3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one
SMILESCCCc1ccc2c(c1)sc(=O)n2CCN1C[C@]2(C)CCC[C@]2(C)C1
InChIInChI=1S/C21H30N2OS/c1-4-6-16-7-8-17-18(13-16)25-19(24)23(17)12-11-22-14-20(2)9-5-10-21(20,3)15-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3/t20-,21+
InChIKeyFPZLYNBPNTYZTM-OYRHEFFESA-N
XLogP4.53
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one with MolForge

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Related Compounds

3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
CID 9549064
3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
Ftc-146
CID 58511957
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
6-Butyl-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
CID 58386775
3-(3-Piperidin-1-ylpropyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386778
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510
6-(But-1-en-2-yl)-3-[3-(piperidin-1-yl)propyl]-2,3-dihydro-1,3-benzothiazol-2-one, 11
CID 71463512
3-Methyl-6-[2-(4-phenyl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10522029
3-Methyl-6-[2-(4-phenyl-piperidin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 9863340
3-Methyl-6-[4-(4-phenyl-piperidin-1-yl)-butyl]-3H-benzothiazol-2-one
CID 10339767
6-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-3-methyl-3H-benzothiazol-2-one
CID 15288693

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one (CID 58386769) is 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one is CCCc1ccc2c(c1)sc(=O)n2CCN1C[C@]2(C)CCC[C@]2(C)C1.
What is the InChIKey of 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one?
The InChIKey is FPZLYNBPNTYZTM-OYRHEFFESA-N. The full InChI is InChI=1S/C21H30N2OS/c1-4-6-16-7-8-17-18(13-16)25-19(24)23(17)12-11-22-14-20(2)9-5-10-21(20,3)15-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3/t20-,21+.
What are the key properties of 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one?
3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one has a molecular weight of 358.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,6aR)-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]-6-propyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 58386769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).