[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone

C22H23N3O3S — CID 41102831

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1ccco1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H23N3O3S/c26-21(15-9-12-24(13-10-15)22(27)18-7-4-14-28-18)25-11-3-6-17(25)20-23-16-5-1-2-8-19(16)29-20/h1-2,4-5,7-8,14-15,17H,3,6,9-13H2/t17-/m0/s1
InChIKeyFHNVHSJOWYESLS-KRWDZBQOSA-N
MW409.51 g/mol
LogP4.11
Rot. Bonds3

About [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 41102831) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone
PubChem CID41102831
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1ccco1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H23N3O3S/c26-21(15-9-12-24(13-10-15)22(27)18-7-4-14-28-18)25-11-3-6-17(25)20-23-16-5-1-2-8-19(16)29-20/h1-2,4-5,7-8,14-15,17H,3,6,9-13H2/t17-/m0/s1
InChIKeyFHNVHSJOWYESLS-KRWDZBQOSA-N
XLogP4.11
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083
4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 55329253
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575940
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590
1-[4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55870785
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone (CID 41102831) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone is O=C(c1ccco1)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is FHNVHSJOWYESLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-21(15-9-12-24(13-10-15)22(27)18-7-4-14-28-18)25-11-3-6-17(25)20-23-16-5-1-2-8-19(16)29-20/h1-2,4-5,7-8,14-15,17H,3,6,9-13H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 409.51 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 41102831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).