2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

C14H21N3OS — CID 62888058

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCN(C)CC1CCCN1c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C14H21N3OS/c1-16(2)9-10-5-4-8-17(10)14-15-11-6-3-7-12(18)13(11)19-14/h10H,3-9H2,1-2H3
InChIKeyYTPNEJFCFJCKFK-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.19
Rot. Bonds3

About 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62888058) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62888058
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCN(C)CC1CCCN1c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C14H21N3OS/c1-16(2)9-10-5-4-8-17(10)14-15-11-6-3-7-12(18)13(11)19-14/h10H,3-9H2,1-2H3
InChIKeyYTPNEJFCFJCKFK-UHFFFAOYSA-N
XLogP2.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpyrrolidin-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62756549
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 82753425
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62888931
2-(3-methylmorpholin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 55113659
4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62889768
2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62757458
2-piperidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 616821
2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62757088
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 55113662
1-[1-(4-chloro-1,3-thiazol-2-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 83155383
N-[[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62888934
2-[cyclopropylmethyl(ethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 63941076

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62888058) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is CN(C)CC1CCCN1c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is YTPNEJFCFJCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-16(2)9-10-5-4-8-17(10)14-15-11-6-3-7-12(18)13(11)19-14/h10H,3-9H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 279.41 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62888058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).