(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide

C22H25N3O4S2 — CID 41169164

IUPAC(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-15-6-8-17(9-7-15)23-21(26)16(2)30-22-24-19-14-18(10-11-20(19)29-22)31(27,28)25-12-4-3-5-13-25/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyPOAMRDNOENCNRS-MRXNPFEDSA-N
MW459.59 g/mol
LogP4.43
Rot. Bonds6

About (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide

(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide (PubChem CID 41169164) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
PubChem CID41169164
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-15-6-8-17(9-7-15)23-21(26)16(2)30-22-24-19-14-18(10-11-20(19)29-22)31(27,28)25-12-4-3-5-13-25/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyPOAMRDNOENCNRS-MRXNPFEDSA-N
XLogP4.43
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 41169234
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
N-(1-methoxypropan-2-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 25161902
N-[(2R)-1-methoxypropan-2-yl]-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 41089697
(2S)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41074343
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 55640216
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 40919410
2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
CID 110760491
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 42975704
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41183132
2-(4-bromophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4821866
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide (CID 41169164) is (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1.
What is the InChIKey of (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The InChIKey is POAMRDNOENCNRS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-15-6-8-17(9-7-15)23-21(26)16(2)30-22-24-19-14-18(10-11-20(19)29-22)31(27,28)25-12-4-3-5-13-25/h6-11,14,16H,3-5,12-13H2,1-2H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 41169164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).