(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C23H27N5O4S — CID 41190072

IUPAC(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C23H27N5O4S/c1-15(22(29)24-18-6-8-20-21(14-18)26-23(30)25-20)27-9-11-28(12-10-27)33(31,32)19-7-5-16-3-2-4-17(16)13-19/h5-8,13-15H,2-4,9-12H2,1H3,(H,24,29)(H2,25,26,30)/t15-/m0/s1
InChIKeyBRZCRZLBBZYGIB-HNNXBMFYSA-N
MW469.57 g/mol
LogP1.68
Rot. Bonds5

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

(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 41190072) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID41190072
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C23H27N5O4S/c1-15(22(29)24-18-6-8-20-21(14-18)26-23(30)25-20)27-9-11-28(12-10-27)33(31,32)19-7-5-16-3-2-4-17(16)13-19/h5-8,13-15H,2-4,9-12H2,1H3,(H,24,29)(H2,25,26,30)/t15-/m0/s1
InChIKeyBRZCRZLBBZYGIB-HNNXBMFYSA-N
XLogP1.68
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 25489352
(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 26450068
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 24507059
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide
CID 51727524
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45354437
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-piperidin-1-ylpropanamide
CID 22109568
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-ethylpropanamide
CID 8599795
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylpropanamide
CID 9275055
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9445025
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 42916724
N-(cyclopentylcarbamoyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
CID 46650122
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 98445831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 41190072) is (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is BRZCRZLBBZYGIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-15(22(29)24-18-6-8-20-21(14-18)26-23(30)25-20)27-9-11-28(12-10-27)33(31,32)19-7-5-16-3-2-4-17(16)13-19/h5-8,13-15H,2-4,9-12H2,1H3,(H,24,29)(H2,25,26,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 469.57 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 41190072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).