2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride

C19H29Cl2N3O2S — CID 120948578

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC1CNCC1O.Cl.Cl
InChIInChI=1S/C19H27N3O2S.2ClH/c1-3-19(4-2,18(24)21-11-13-10-20-12-15(13)23)9-17-22-14-7-5-6-8-16(14)25-17;;/h5-8,13,15,20,23H,3-4,9-12H2,1-2H3,(H,21,24);2*1H
InChIKeyVGWWYMSDHGQRDB-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.19
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride (PubChem CID 120948578) has the molecular formula C19H29Cl2N3O2S and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
PubChem CID120948578
Molecular FormulaC19H29Cl2N3O2S
Molecular Weight434.43 g/mol
Exact Mass433.14
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC1CNCC1O.Cl.Cl
InChIInChI=1S/C19H27N3O2S.2ClH/c1-3-19(4-2,18(24)21-11-13-10-20-12-15(13)23)9-17-22-14-7-5-6-8-16(14)25-17;;/h5-8,13,15,20,23H,3-4,9-12H2,1-2H3,(H,21,24);2*1H
InChIKeyVGWWYMSDHGQRDB-UHFFFAOYSA-N
XLogP3.19
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
CID 120827419
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
CID 119400675
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
CID 46438485
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-(piperidin-3-ylmethyl)propanamide
CID 119461907
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,2-dimethylbutanamide
CID 120944272
2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one
CID 119635596
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
CID 119426384

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride (CID 120948578) is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride is CCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC1CNCC1O.Cl.Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride?
The InChIKey is VGWWYMSDHGQRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.2ClH/c1-3-19(4-2,18(24)21-11-13-10-20-12-15(13)23)9-17-22-14-7-5-6-8-16(14)25-17;;/h5-8,13,15,20,23H,3-4,9-12H2,1-2H3,(H,21,24);2*1H.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride?
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride has a molecular weight of 434.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride is sourced from PubChem (CID 120948578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).