6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one

C22H29N3OS — CID 57304414

IUPAC6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one
SMILESCC1(C(CCCc2ccc3[nH]c(=O)sc3c2)CCN2CCCC2)C=CC=N1
InChIInChI=1S/C22H29N3OS/c1-22(11-5-12-23-22)18(10-15-25-13-2-3-14-25)7-4-6-17-8-9-19-20(16-17)27-21(26)24-19/h5,8-9,11-12,16,18H,2-4,6-7,10,13-15H2,1H3,(H,24,26)
InChIKeyRZMRBXJFFNMXEZ-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.41
Rot. Bonds8

About 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one

6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one (PubChem CID 57304414) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one
PubChem CID57304414
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one
SMILESCC1(C(CCCc2ccc3[nH]c(=O)sc3c2)CCN2CCCC2)C=CC=N1
InChIInChI=1S/C22H29N3OS/c1-22(11-5-12-23-22)18(10-15-25-13-2-3-14-25)7-4-6-17-8-9-19-20(16-17)27-21(26)24-19/h5,8-9,11-12,16,18H,2-4,6-7,10,13-15H2,1H3,(H,24,26)
InChIKeyRZMRBXJFFNMXEZ-UHFFFAOYSA-N
XLogP4.41
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

6-(trans-4-{[3-(4-fluorophenyl)-propyl]methylamino}cyclohexyl)-3H-benzthiazol-2-one
CID 10200907
3-Methyl-6-[2-(methylamino)ethyl]-1,3-benzothiazol-2-one
CID 14995369
3-Methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one
CID 14995370
3-Methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one
CID 14995371
6-(4-Aminobutyl)-3-methyl-1,3-benzothiazol-2-one
CID 15186651
3-Methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one
CID 15186653
6-Methyl-3-(piperidin-4-ylmethyl)-1,3-benzothiazol-2-one
CID 17797621
3-Methyl-6-[2-(propylamino)ethyl]-1,3-benzothiazol-2-one;hydrochloride
CID 19092061
6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one
CID 19092086
6-[2-[3-Aminopropyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one
CID 19092101
6-[1-(dipropylamino)ethyl]-3H-1,3-benzothiazol-2-one
CID 19437855
3-Methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one;hydrochloride
CID 21474201

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one (CID 57304414) is 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one is CC1(C(CCCc2ccc3[nH]c(=O)sc3c2)CCN2CCCC2)C=CC=N1.
What is the InChIKey of 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is RZMRBXJFFNMXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-22(11-5-12-23-22)18(10-15-25-13-2-3-14-25)7-4-6-17-8-9-19-20(16-17)27-21(26)24-19/h5,8-9,11-12,16,18H,2-4,6-7,10,13-15H2,1H3,(H,24,26).
What are the key properties of 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one?
6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 383.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 57304414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).