(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one

C24H35N5O2S — CID 142864607

IUPAC(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one
SMILESCCCC[C@H](CNC)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H35N5O2S/c1-3-4-8-18(17-25-2)22(30)29-12-7-10-20(29)23(31)27-13-15-28(16-14-27)24-26-19-9-5-6-11-21(19)32-24/h5-6,9,11,18,20,25H,3-4,7-8,10,12-17H2,1-2H3/t18-,20+/m1/s1
InChIKeyBRQLCZCVXGFEHD-QUCCMNQESA-N
MW457.64 g/mol
LogP2.96
Rot. Bonds8

About (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one

(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one (PubChem CID 142864607) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one
PubChem CID142864607
Molecular FormulaC24H35N5O2S
Molecular Weight457.64 g/mol
Exact Mass457.25
IUPAC Name(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one
SMILESCCCC[C@H](CNC)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H35N5O2S/c1-3-4-8-18(17-25-2)22(30)29-12-7-10-20(29)23(31)27-13-15-28(16-14-27)24-26-19-9-5-6-11-21(19)32-24/h5-6,9,11,18,20,25H,3-4,7-8,10,12-17H2,1-2H3/t18-,20+/m1/s1
InChIKeyBRQLCZCVXGFEHD-QUCCMNQESA-N
XLogP2.96
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one
CID 142864592
2-ethyl-1-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]hexan-1-one
CID 42702663
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid
CID 69105276
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate
CID 59846023
1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 102561478
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90610065
N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87680112
1-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 90609956
methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 136589227
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one (CID 142864607) is (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one is CCCC[C@H](CNC)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one?
The InChIKey is BRQLCZCVXGFEHD-QUCCMNQESA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-3-4-8-18(17-25-2)22(30)29-12-7-10-20(29)23(31)27-13-15-28(16-14-27)24-26-19-9-5-6-11-21(19)32-24/h5-6,9,11,18,20,25H,3-4,7-8,10,12-17H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one?
(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one has a molecular weight of 457.64 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one is sourced from PubChem (CID 142864607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).