(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C24H28N4OS — CID 9318484

IUPAC(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N4OS/c1-17(24(29)25-20-10-9-18-5-4-6-19(18)15-20)28-13-11-27(12-14-28)16-23-26-21-7-2-3-8-22(21)30-23/h2-3,7-10,15,17H,4-6,11-14,16H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyQVLLMKPSRGFHBL-KRWDZBQOSA-N
MW420.58 g/mol
LogP3.93
Rot. Bonds5

About (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 9318484) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
PubChem CID9318484
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N4OS/c1-17(24(29)25-20-10-9-18-5-4-6-19(18)15-20)28-13-11-27(12-14-28)16-23-26-21-7-2-3-8-22(21)30-23/h2-3,7-10,15,17H,4-6,11-14,16H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyQVLLMKPSRGFHBL-KRWDZBQOSA-N
XLogP3.93
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
CID 9390965
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CID 9390444
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9390358
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318483
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459764
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylpropanamide
CID 9275055
1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 86987424
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 30635720
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9445071
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 9318484) is (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The InChIKey is QVLLMKPSRGFHBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17(24(29)25-20-10-9-18-5-4-6-19(18)15-20)28-13-11-27(12-14-28)16-23-26-21-7-2-3-8-22(21)30-23/h2-3,7-10,15,17H,4-6,11-14,16H2,1H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 420.58 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 9318484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).