N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C26H27N5O2S — CID 124669566

IUPACN-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H27N5O2S/c1-19(25(33)30-15-13-29(14-16-30)18-20-7-3-2-4-8-20)27-24(32)21-9-10-22-23(17-21)34-26(28-22)31-11-5-6-12-31/h2-12,17,19H,13-16,18H2,1H3,(H,27,32)/t19-/m1/s1
InChIKeyGXJGKMXZODJKHY-LJQANCHMSA-N
MW473.60 g/mol
LogP3.55
Rot. Bonds6

About N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 124669566) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID124669566
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H27N5O2S/c1-19(25(33)30-15-13-29(14-16-30)18-20-7-3-2-4-8-20)27-24(32)21-9-10-22-23(17-21)34-26(28-22)31-11-5-6-12-31/h2-12,17,19H,13-16,18H2,1H3,(H,27,32)/t19-/m1/s1
InChIKeyGXJGKMXZODJKHY-LJQANCHMSA-N
XLogP3.55
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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CID 74662376
N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51833982
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
N-[1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78777868
N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39335843
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51809095
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
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N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 41091056
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 124669566) is N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is GXJGKMXZODJKHY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-19(25(33)30-15-13-29(14-16-30)18-20-7-3-2-4-8-20)27-24(32)21-9-10-22-23(17-21)34-26(28-22)31-11-5-6-12-31/h2-12,17,19H,13-16,18H2,1H3,(H,27,32)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 124669566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).