2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide

C20H29N3OS — CID 78819036

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C(=O)N(C(C)C)C(C)C)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H29N3OS/c1-13(2)23(14(3)4)20(24)15(5)22-12-8-10-17(22)19-21-16-9-6-7-11-18(16)25-19/h6-7,9,11,13-15,17H,8,10,12H2,1-5H3
InChIKeyNSSUXBQGOKICOV-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.47
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide (PubChem CID 78819036) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
PubChem CID78819036
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C(=O)N(C(C)C)C(C)C)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H29N3OS/c1-13(2)23(14(3)4)20(24)15(5)22-12-8-10-17(22)19-21-16-9-6-7-11-18(16)25-19/h6-7,9,11,13-15,17H,8,10,12H2,1-5H3
InChIKeyNSSUXBQGOKICOV-UHFFFAOYSA-N
XLogP4.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-phenylacetamide
CID 78835980
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 78819021
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 78835450
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 78819026
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 78819029
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78788021
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
CID 124814028
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 78787992
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide (CID 78819036) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide is CC(C(=O)N(C(C)C)C(C)C)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is NSSUXBQGOKICOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-13(2)23(14(3)4)20(24)15(5)22-12-8-10-17(22)19-21-16-9-6-7-11-18(16)25-19/h6-7,9,11,13-15,17H,8,10,12H2,1-5H3.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 359.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 78819036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).