(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide

C23H29N3O6S — CID 23806898

IUPAC(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCNNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C
InChIInChI=1S/C23H29N3O6S/c1-17-23(22(28)26-24-2,13-16-33(29,30)20-7-4-3-5-8-20)25-21(32-17)18-9-11-19(12-10-18)31-15-6-14-27/h3-5,7-12,17,24,27H,6,13-16H2,1-2H3,(H,26,28)/t17-,23-/m0/s1
InChIKeyQGJQXYOJDPSBQN-SBUREZEXSA-N
MW475.57 g/mol
LogP1.47
Rot. Bonds11

About (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806898) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23806898
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCNNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C
InChIInChI=1S/C23H29N3O6S/c1-17-23(22(28)26-24-2,13-16-33(29,30)20-7-4-3-5-8-20)25-21(32-17)18-9-11-19(12-10-18)31-15-6-14-27/h3-5,7-12,17,24,27H,6,13-16H2,1-2H3,(H,26,28)/t17-,23-/m0/s1
InChIKeyQGJQXYOJDPSBQN-SBUREZEXSA-N
XLogP1.47
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide
CID 23975333
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23748116
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835590
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
CID 23749035
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23749023
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23806449
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23975393
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23748861
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23778026
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863956
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863322
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23807411

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide (CID 23806898) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide is CNNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C.
What is the InChIKey of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is QGJQXYOJDPSBQN-SBUREZEXSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-17-23(22(28)26-24-2,13-16-33(29,30)20-7-4-3-5-8-20)25-21(32-17)18-9-11-19(12-10-18)31-15-6-14-27/h3-5,7-12,17,24,27H,6,13-16H2,1-2H3,(H,26,28)/t17-,23-/m0/s1.
What are the key properties of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide?
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 475.57 g/mol, XLogP of 1.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).