(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H31N5O4S — CID 30728174

IUPAC(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cc(CN2CCN([C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)no1
InChIInChI=1S/C22H31N5O4S/c1-17-15-20(24-31-17)16-25-11-13-26(14-12-25)18(2)22(28)23-19-5-7-21(8-6-19)32(29,30)27-9-3-4-10-27/h5-8,15,18H,3-4,9-14,16H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyFZVOODNJLPIDRK-SFHVURJKSA-N
MW461.59 g/mol
LogP1.91
Rot. Bonds7

About (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 30728174) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID30728174
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cc(CN2CCN([C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)no1
InChIInChI=1S/C22H31N5O4S/c1-17-15-20(24-31-17)16-25-11-13-26(14-12-25)18(2)22(28)23-19-5-7-21(8-6-19)32(29,30)27-9-3-4-10-27/h5-8,15,18H,3-4,9-14,16H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyFZVOODNJLPIDRK-SFHVURJKSA-N
XLogP1.91
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)propanamide
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(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
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CID 55432438
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
N-(2-ethoxyphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propanamide
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3-[[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185372
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55470677
3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
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(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 30728174) is (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is Cc1cc(CN2CCN([C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)no1.
What is the InChIKey of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is FZVOODNJLPIDRK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-17-15-20(24-31-17)16-25-11-13-26(14-12-25)18(2)22(28)23-19-5-7-21(8-6-19)32(29,30)27-9-3-4-10-27/h5-8,15,18H,3-4,9-14,16H2,1-2H3,(H,23,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 461.59 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 30728174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).